[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone

C61H61ClN4O8 — CID 87590964

IUPAC[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
SMILESCOc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCl.COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCN1CCC(N2CCCC2)CC1
InChIInChI=1S/C35H39N3O4.C26H22ClNO4/c1-25-10-11-31(29(22-25)35(39)26-8-4-3-5-9-26)42-32-12-15-36-30-24-34(33(40-2)23-28(30)32)41-21-20-37-18-13-27(14-19-37)38-16-6-7-17-38;1-17-8-9-22(20(14-17)26(29)18-6-4-3-5-7-18)32-23-10-12-28-21-16-25(31-13-11-27)24(30-2)15-19(21)23/h3-5,8-12,15,22-24,27H,6-7,13-14,16-21H2,1-2H3;3-10,12,14-16H,11,13H2,1-2H3
InChIKeyUBHFJFNCORMVPO-UHFFFAOYSA-N
MW1013.63 g/mol
LogP12.71
Rot. Bonds18

About [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone

[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone (PubChem CID 87590964) has the molecular formula C61H61ClN4O8 and a molecular weight of 1013.63 g/mol. Its IUPAC name is [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
PubChem CID87590964
Molecular FormulaC61H61ClN4O8
Molecular Weight1013.63 g/mol
Exact Mass1012.42
IUPAC Name[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
SMILESCOc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCl.COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCN1CCC(N2CCCC2)CC1
InChIInChI=1S/C35H39N3O4.C26H22ClNO4/c1-25-10-11-31(29(22-25)35(39)26-8-4-3-5-9-26)42-32-12-15-36-30-24-34(33(40-2)23-28(30)32)41-21-20-37-18-13-27(14-19-37)38-16-6-7-17-38;1-17-8-9-22(20(14-17)26(29)18-6-4-3-5-7-18)32-23-10-12-28-21-16-25(31-13-11-27)24(30-2)15-19(21)23/h3-5,8-12,15,22-24,27H,6-7,13-14,16-21H2,1-2H3;3-10,12,14-16H,11,13H2,1-2H3
InChIKeyUBHFJFNCORMVPO-UHFFFAOYSA-N
XLogP12.71
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.63
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
The IUPAC name of [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone (CID 87590964) is [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
The canonical SMILES for [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone is COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCl.COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCN1CCC(N2CCCC2)CC1.
What is the InChIKey of [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
The InChIKey is UBHFJFNCORMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4.C26H22ClNO4/c1-25-10-11-31(29(22-25)35(39)26-8-4-3-5-9-26)42-32-12-15-36-30-24-34(33(40-2)23-28(30)32)41-21-20-37-18-13-27(14-19-37)38-16-6-7-17-38;1-17-8-9-22(20(14-17)26(29)18-6-4-3-5-7-18)32-23-10-12-28-21-16-25(31-13-11-27)24(30-2)15-19(21)23/h3-5,8-12,15,22-24,27H,6-7,13-14,16-21H2,1-2H3;3-10,12,14-16H,11,13H2,1-2H3.
What are the key properties of [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone has a molecular weight of 1013.63 g/mol, XLogP of 12.71, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone is sourced from PubChem (CID 87590964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).