[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one

C137H117IN2O18 — CID 158867996

IUPAC[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one
SMILESC=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCCCCOCC(C)=O)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCCCI)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCN5CCc6ccccc6C5)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCN5Cc6ccccc6C5)c4)c(-c4ccccc4)c3c2O1
InChIInChI=1S/C37H31NO4.C36H29NO4.C34H32O6.C30H25IO4/c1-24-21-25(2)41-36-31(24)15-16-32-34(36)33(27-10-4-3-5-11-27)37(42-32)35(39)28-13-8-14-30(22-28)40-20-19-38-18-17-26-9-6-7-12-29(26)23-38;1-23-19-24(2)40-35-30(23)15-16-31-33(35)32(25-9-4-3-5-10-25)36(41-31)34(38)26-13-8-14-29(20-26)39-18-17-37-21-27-11-6-7-12-28(27)22-37;1-22-19-24(3)39-33-28(22)15-16-29-31(33)30(25-11-6-4-7-12-25)34(40-29)32(36)26-13-10-14-27(20-26)38-18-9-5-8-17-37-21-23(2)35;1-19-17-20(2)34-29-24(19)13-14-25-27(29)26(21-9-4-3-5-10-21)30(35-25)28(32)22-11-8-12-23(18-22)33-16-7-6-15-31/h3-16,21-22H,2,17-20,23H2,1H3;3-16,19-20H,2,17-18,21-22H2,1H3;4,6-7,10-16,19-20H,3,5,8-9,17-18,21H2,1-2H3;3-5,8-14,17-18H,2,6-7,15-16H2,1H3
InChIKeyJBMJSQODDBIDBP-UHFFFAOYSA-N
MW2206.34 g/mol
LogP32.14
Rot. Bonds34

About [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one

[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one (PubChem CID 158867996) has the molecular formula C137H117IN2O18 and a molecular weight of 2206.34 g/mol. Its IUPAC name is [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one.

Molecular Properties

Compound Name[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one
PubChem CID158867996
Molecular FormulaC137H117IN2O18
Molecular Weight2206.34 g/mol
Exact Mass2204.73
IUPAC Name[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one
SMILESC=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCCCCOCC(C)=O)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCCCI)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCN5CCc6ccccc6C5)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCN5Cc6ccccc6C5)c4)c(-c4ccccc4)c3c2O1
InChIInChI=1S/C37H31NO4.C36H29NO4.C34H32O6.C30H25IO4/c1-24-21-25(2)41-36-31(24)15-16-32-34(36)33(27-10-4-3-5-11-27)37(42-32)35(39)28-13-8-14-30(22-28)40-20-19-38-18-17-26-9-6-7-12-29(26)23-38;1-23-19-24(2)40-35-30(23)15-16-31-33(35)32(25-9-4-3-5-10-25)36(41-31)34(38)26-13-8-14-29(20-26)39-18-17-37-21-27-11-6-7-12-28(27)22-37;1-22-19-24(3)39-33-28(22)15-16-29-31(33)30(25-11-6-4-7-12-25)34(40-29)32(36)26-13-10-14-27(20-26)38-18-9-5-8-17-37-21-23(2)35;1-19-17-20(2)34-29-24(19)13-14-25-27(29)26(21-9-4-3-5-10-21)30(35-25)28(32)22-11-8-12-23(18-22)33-16-7-6-15-31/h3-16,21-22H,2,17-20,23H2,1H3;3-16,19-20H,2,17-18,21-22H2,1H3;4,6-7,10-16,19-20H,3,5,8-9,17-18,21H2,1-2H3;3-5,8-14,17-18H,2,6-7,15-16H2,1H3
InChIKeyJBMJSQODDBIDBP-UHFFFAOYSA-N
XLogP32.14
TPSA227.46 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002206.34
LogP ≤ 532.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one?
The IUPAC name of [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one (CID 158867996) is [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one.
What is the SMILES notation for [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one?
The canonical SMILES for [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one is C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCCCCOCC(C)=O)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCCCI)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCN5CCc6ccccc6C5)c4)c(-c4ccccc4)c3c2O1.C=C1C=C(C)c2ccc3oc(C(=O)c4cccc(OCCN5Cc6ccccc6C5)c4)c(-c4ccccc4)c3c2O1.
What is the InChIKey of [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one?
The InChIKey is JBMJSQODDBIDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO4.C36H29NO4.C34H32O6.C30H25IO4/c1-24-21-25(2)41-36-31(24)15-16-32-34(36)33(27-10-4-3-5-11-27)37(42-32)35(39)28-13-8-14-30(22-28)40-20-19-38-18-17-26-9-6-7-12-29(26)23-38;1-23-19-24(2)40-35-30(23)15-16-31-33(35)32(25-9-4-3-5-10-25)36(41-31)34(38)26-13-8-14-29(20-26)39-18-17-37-21-27-11-6-7-12-28(27)22-37;1-22-19-24(3)39-33-28(22)15-16-29-31(33)30(25-11-6-4-7-12-25)34(40-29)32(36)26-13-10-14-27(20-26)38-18-9-5-8-17-37-21-23(2)35;1-19-17-20(2)34-29-24(19)13-14-25-27(29)26(21-9-4-3-5-10-21)30(35-25)28(32)22-11-8-12-23(18-22)33-16-7-6-15-31/h3-16,21-22H,2,17-20,23H2,1H3;3-16,19-20H,2,17-18,21-22H2,1H3;4,6-7,10-16,19-20H,3,5,8-9,17-18,21H2,1-2H3;3-5,8-14,17-18H,2,6-7,15-16H2,1H3.
What are the key properties of [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one?
[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one has a molecular weight of 2206.34 g/mol, XLogP of 32.14, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;[3-(4-iodobutoxy)phenyl]-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone;1-[5-[3-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromene-8-carbonyl)phenoxy]pentoxy]propan-2-one is sourced from PubChem (CID 158867996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).