2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid

C34H33NO5 — CID 66774502

IUPAC2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCOc1cc(C(=O)N2Cc3ccc(-c4ccccc4C(=O)O)cc3CC2CCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C34H33NO5/c1-22-31(39-2)19-27(20-32(22)40-3)33(36)35-21-25-15-14-24(29-11-7-8-12-30(29)34(37)38)17-26(25)18-28(35)16-13-23-9-5-4-6-10-23/h4-12,14-15,17,19-20,28H,13,16,18,21H2,1-3H3,(H,37,38)
InChIKeyYTBOLVCZKATCGO-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.58
Rot. Bonds8

About 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid

2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 66774502) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID66774502
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCOc1cc(C(=O)N2Cc3ccc(-c4ccccc4C(=O)O)cc3CC2CCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C34H33NO5/c1-22-31(39-2)19-27(20-32(22)40-3)33(36)35-21-25-15-14-24(29-11-7-8-12-30(29)34(37)38)17-26(25)18-28(35)16-13-23-9-5-4-6-10-23/h4-12,14-15,17,19-20,28H,13,16,18,21H2,1-3H3,(H,37,38)
InChIKeyYTBOLVCZKATCGO-UHFFFAOYSA-N
XLogP6.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid with MolForge

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Related Compounds

(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966338
2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 20697323
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 139573173
2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid
CID 66775343
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
CID 66862773
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685793
(2,3-dimethylphenyl)-[3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123901612
(2R)-1-(3,5-dimethoxy-4-methylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10040078

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 66774502) is 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid is COc1cc(C(=O)N2Cc3ccc(-c4ccccc4C(=O)O)cc3CC2CCc2ccccc2)cc(OC)c1C.
What is the InChIKey of 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is YTBOLVCZKATCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5/c1-22-31(39-2)19-27(20-32(22)40-3)33(36)35-21-25-15-14-24(29-11-7-8-12-30(29)34(37)38)17-26(25)18-28(35)16-13-23-9-5-4-6-10-23/h4-12,14-15,17,19-20,28H,13,16,18,21H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid?
2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 535.64 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxy-4-methylbenzoyl)-3-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 66774502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).