2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid

C33H33NO6 — CID 66775363

IUPAC2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
SMILESCOc1ccc(Oc2ccc(CN(CCCc3ccccc3)C(=O)c3cc(C)c(O)c(C)c3)cc2)c(C(=O)O)c1
InChIInChI=1S/C33H33NO6/c1-22-18-26(19-23(2)31(22)35)32(36)34(17-7-10-24-8-5-4-6-9-24)21-25-11-13-27(14-12-25)40-30-16-15-28(39-3)20-29(30)33(37)38/h4-6,8-9,11-16,18-20,35H,7,10,17,21H2,1-3H3,(H,37,38)
InChIKeyMOWUQUYLXXIHCQ-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.78
Rot. Bonds11

About 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid

2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid (PubChem CID 66775363) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
PubChem CID66775363
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
SMILESCOc1ccc(Oc2ccc(CN(CCCc3ccccc3)C(=O)c3cc(C)c(O)c(C)c3)cc2)c(C(=O)O)c1
InChIInChI=1S/C33H33NO6/c1-22-18-26(19-23(2)31(22)35)32(36)34(17-7-10-24-8-5-4-6-9-24)21-25-11-13-27(14-12-25)40-30-16-15-28(39-3)20-29(30)33(37)38/h4-6,8-9,11-16,18-20,35H,7,10,17,21H2,1-3H3,(H,37,38)
InChIKeyMOWUQUYLXXIHCQ-UHFFFAOYSA-N
XLogP6.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid with MolForge

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Related Compounds

2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
CID 66775302
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66773977
2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
CID 66977828
2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774386
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid?
The IUPAC name of 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid (CID 66775363) is 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid is COc1ccc(Oc2ccc(CN(CCCc3ccccc3)C(=O)c3cc(C)c(O)c(C)c3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid?
The InChIKey is MOWUQUYLXXIHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-22-18-26(19-23(2)31(22)35)32(36)34(17-7-10-24-8-5-4-6-9-24)21-25-11-13-27(14-12-25)40-30-16-15-28(39-3)20-29(30)33(37)38/h4-6,8-9,11-16,18-20,35H,7,10,17,21H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid?
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 66775363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).