[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone

C34H30O6 — CID 71561880

IUPAC[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone
SMILESCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=Cc3cc(OC)c(OC)cc3[C@H]2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C34H30O6/c1-37-27-16-15-23(18-28(27)38-2)31-26(33(35)21-11-7-5-8-12-21)17-24-19-29(39-3)30(40-4)20-25(24)32(31)34(36)22-13-9-6-10-14-22/h5-20,31-32H,1-4H3/t31-,32-/m1/s1
InChIKeyCHDFCWJYAGHWCK-ROJLCIKYSA-N
MW534.61 g/mol
LogP6.75
Rot. Bonds9

About [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone

[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone (PubChem CID 71561880) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone
PubChem CID71561880
Molecular FormulaC34H30O6
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone
SMILESCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=Cc3cc(OC)c(OC)cc3[C@H]2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C34H30O6/c1-37-27-16-15-23(18-28(27)38-2)31-26(33(35)21-11-7-5-8-12-21)17-24-19-29(39-3)30(40-4)20-25(24)32(31)34(36)22-13-9-6-10-14-22/h5-20,31-32H,1-4H3/t31-,32-/m1/s1
InChIKeyCHDFCWJYAGHWCK-ROJLCIKYSA-N
XLogP6.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone
CID 44551966
methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 102228908
6,7-dimethoxy-4-phenyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 102167345
[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate
CID 24739267
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883846
5-benzoyl-6-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18866993
N-[(5-benzoylthiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90612947
(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 110298595
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
5-(3,4-dimethoxyphenyl)-4-(4-methoxybenzoyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 58045228

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
The IUPAC name of [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone (CID 71561880) is [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone is COc1ccc([C@@H]2C(C(=O)c3ccccc3)=Cc3cc(OC)c(OC)cc3[C@H]2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
The InChIKey is CHDFCWJYAGHWCK-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H30O6/c1-37-27-16-15-23(18-28(27)38-2)31-26(33(35)21-11-7-5-8-12-21)17-24-19-29(39-3)30(40-4)20-25(24)32(31)34(36)22-13-9-6-10-14-22/h5-20,31-32H,1-4H3/t31-,32-/m1/s1.
What are the key properties of [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone has a molecular weight of 534.61 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone is sourced from PubChem (CID 71561880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).