(1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline

C44H37NO4 — CID 5368288

IUPAC(1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)/C(=C\c1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)N(c1ccccc1)C=C2
InChIInChI=1S/C44H37NO4/c1-46-43-27-37-22-23-45(38-20-12-5-13-21-38)42(41(37)29-44(43)49-32-35-18-10-4-11-19-35)26-36-24-39(47-30-33-14-6-2-7-15-33)28-40(25-36)48-31-34-16-8-3-9-17-34/h2-29H,30-32H2,1H3/b42-26+
InChIKeyFXEWBWDWMHPFBF-OOWNWPBNSA-N
MW643.78 g/mol
LogP10.42
Rot. Bonds12

About (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline

(1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline (PubChem CID 5368288) has the molecular formula C44H37NO4 and a molecular weight of 643.78 g/mol. Its IUPAC name is (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline.

Molecular Properties

Compound Name(1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline
PubChem CID5368288
Molecular FormulaC44H37NO4
Molecular Weight643.78 g/mol
Exact Mass643.27
IUPAC Name(1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)/C(=C\c1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)N(c1ccccc1)C=C2
InChIInChI=1S/C44H37NO4/c1-46-43-27-37-22-23-45(38-20-12-5-13-21-38)42(41(37)29-44(43)49-32-35-18-10-4-11-19-35)26-36-24-39(47-30-33-14-6-2-7-15-33)28-40(25-36)48-31-34-16-8-3-9-17-34/h2-29H,30-32H2,1H3/b42-26+
InChIKeyFXEWBWDWMHPFBF-OOWNWPBNSA-N
XLogP10.42
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxy-N-(3,4,5-trimethoxybenzyl)aniline
CID 373806
5,7-Dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
CID 16746345
(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-9-phenylmethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 44140458
(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-21-phenylmethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 137657900
6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 102076461
6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 145952894
4,5,14,15,16-pentamethoxy-10-methyl-6-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 145974809
4-benzyl-1-(4-methoxyphenyl)-2-(3,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 46904868
4-[6-(3,4,5-trimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]benzonitrile
CID 145950851
7-(4-nitrophenyl)-6-(3,4,5-trimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 145952595
(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene
CID 163191456
1-[2-[4-Methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-phenylpiperazine
CID 10788071

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline?
The IUPAC name of (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline (CID 5368288) is (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline.
What is the SMILES notation for (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline?
The canonical SMILES for (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline is COc1cc2c(cc1OCc1ccccc1)/C(=C\c1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)N(c1ccccc1)C=C2.
What is the InChIKey of (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline?
The InChIKey is FXEWBWDWMHPFBF-OOWNWPBNSA-N. The full InChI is InChI=1S/C44H37NO4/c1-46-43-27-37-22-23-45(38-20-12-5-13-21-38)42(41(37)29-44(43)49-32-35-18-10-4-11-19-35)26-36-24-39(47-30-33-14-6-2-7-15-33)28-40(25-36)48-31-34-16-8-3-9-17-34/h2-29H,30-32H2,1H3/b42-26+.
What are the key properties of (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline?
(1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline has a molecular weight of 643.78 g/mol, XLogP of 10.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-6-methoxy-2-phenyl-7-phenylmethoxyisoquinoline is sourced from PubChem (CID 5368288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).