1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one

C37H39NO5 — CID 18994370

IUPAC1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1C(C)C(=O)N1CC2C(C1)C(O)(c1ccccc1OC)C(O)CC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39NO5/c1-25(28-18-10-12-20-32(28)42-2)35(40)38-23-30-31(24-38)37(41,29-19-11-13-21-33(29)43-3)34(39)22-36(30,26-14-6-4-7-15-26)27-16-8-5-9-17-27/h4-21,25,30-31,34,39,41H,22-24H2,1-3H3
InChIKeyAFIDVTGXGRXLIH-UHFFFAOYSA-N
MW577.72 g/mol
LogP5.52
Rot. Bonds7

About 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one

1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one (PubChem CID 18994370) has the molecular formula C37H39NO5 and a molecular weight of 577.72 g/mol. Its IUPAC name is 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one
PubChem CID18994370
Molecular FormulaC37H39NO5
Molecular Weight577.72 g/mol
Exact Mass577.28
IUPAC Name1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1C(C)C(=O)N1CC2C(C1)C(O)(c1ccccc1OC)C(O)CC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39NO5/c1-25(28-18-10-12-20-32(28)42-2)35(40)38-23-30-31(24-38)37(41,29-19-11-13-21-33(29)43-3)34(39)22-36(30,26-14-6-4-7-15-26)27-16-8-5-9-17-27/h4-21,25,30-31,34,39,41H,22-24H2,1-3H3
InChIKeyAFIDVTGXGRXLIH-UHFFFAOYSA-N
XLogP5.52
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843241
1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
CID 57229139
(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one
CID 22872288
[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium
CID 15379427
tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate
CID 57167112
1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 67804680
(Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one
CID 167031599
3-hydroxy-3-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 80502483
3-hydroxy-3-(2-methoxyphenyl)azetidine-1-carboxylic acid
CID 90134971
3-(2-methoxyphenyl)-2-oxobutanoic acid
CID 70150557
1-(2-methoxyphenyl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017177
4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 19376827

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one (CID 18994370) is 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one is COc1ccccc1C(C)C(=O)N1CC2C(C1)C(O)(c1ccccc1OC)C(O)CC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one?
The InChIKey is AFIDVTGXGRXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO5/c1-25(28-18-10-12-20-32(28)42-2)35(40)38-23-30-31(24-38)37(41,29-19-11-13-21-33(29)43-3)34(39)22-36(30,26-14-6-4-7-15-26)27-16-8-5-9-17-27/h4-21,25,30-31,34,39,41H,22-24H2,1-3H3.
What are the key properties of 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one?
1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one has a molecular weight of 577.72 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 18994370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).