4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid

C34H37NO6 — CID 66775271

IUPAC4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid
SMILESCOc1cc(CN(CCCc2ccccc2)Cc2ccc(Oc3cc(C)ccc3C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C34H37NO6/c1-24-12-17-29(34(36)37)30(19-24)41-28-15-13-26(14-16-28)22-35(18-8-11-25-9-6-5-7-10-25)23-27-20-31(38-2)33(40-4)32(21-27)39-3/h5-7,9-10,12-17,19-21H,8,11,18,22-23H2,1-4H3,(H,36,37)
InChIKeyIBKPNQNWFFQJJG-UHFFFAOYSA-N
MW555.67 g/mol
LogP7.15
Rot. Bonds14

About 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid

4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid (PubChem CID 66775271) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid
PubChem CID66775271
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid
SMILESCOc1cc(CN(CCCc2ccccc2)Cc2ccc(Oc3cc(C)ccc3C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C34H37NO6/c1-24-12-17-29(34(36)37)30(19-24)41-28-15-13-26(14-16-28)22-35(18-8-11-25-9-6-5-7-10-25)23-27-20-31(38-2)33(40-4)32(21-27)39-3/h5-7,9-10,12-17,19-21H,8,11,18,22-23H2,1-4H3,(H,36,37)
InChIKeyIBKPNQNWFFQJJG-UHFFFAOYSA-N
XLogP7.15
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid with MolForge

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Related Compounds

4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid
CID 66774504
4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid
CID 91349878
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid
CID 98091529
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
N-benzyl-N-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7598419

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid (CID 66775271) is 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid is COc1cc(CN(CCCc2ccccc2)Cc2ccc(Oc3cc(C)ccc3C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid?
The InChIKey is IBKPNQNWFFQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-24-12-17-29(34(36)37)30(19-24)41-28-15-13-26(14-16-28)22-35(18-8-11-25-9-6-5-7-10-25)23-27-20-31(38-2)33(40-4)32(21-27)39-3/h5-7,9-10,12-17,19-21H,8,11,18,22-23H2,1-4H3,(H,36,37).
What are the key properties of 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid?
4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid has a molecular weight of 555.67 g/mol, XLogP of 7.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 66775271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).