4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid

C30H35NO4 — CID 66774504

IUPAC4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid
SMILESCCC(C)C(=O)N(CCCc1cccc(C)c1)Cc1ccc(Oc2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C30H35NO4/c1-5-23(4)29(32)31(17-7-10-24-9-6-8-21(2)18-24)20-25-12-14-26(15-13-25)35-28-19-22(3)11-16-27(28)30(33)34/h6,8-9,11-16,18-19,23H,5,7,10,17,20H2,1-4H3,(H,33,34)
InChIKeyXTHPETKSINDAFO-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.80
Rot. Bonds11

About 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid

4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid (PubChem CID 66774504) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid
PubChem CID66774504
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid
SMILESCCC(C)C(=O)N(CCCc1cccc(C)c1)Cc1ccc(Oc2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C30H35NO4/c1-5-23(4)29(32)31(17-7-10-24-9-6-8-21(2)18-24)20-25-12-14-26(15-13-25)35-28-19-22(3)11-16-27(28)30(33)34/h6,8-9,11-16,18-19,23H,5,7,10,17,20H2,1-4H3,(H,33,34)
InChIKeyXTHPETKSINDAFO-UHFFFAOYSA-N
XLogP6.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid
CID 66775271
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
CID 66775302
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
N-benzyl-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 166510435
2-(3-ethoxyphenoxy)-4-methylbenzoic acid
CID 62702429
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 155987996
2-[4-(aminomethyl)phenoxy]-4-methylbenzamide
CID 106485646
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid (CID 66774504) is 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid is CCC(C)C(=O)N(CCCc1cccc(C)c1)Cc1ccc(Oc2cc(C)ccc2C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid?
The InChIKey is XTHPETKSINDAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-5-23(4)29(32)31(17-7-10-24-9-6-8-21(2)18-24)20-25-12-14-26(15-13-25)35-28-19-22(3)11-16-27(28)30(33)34/h6,8-9,11-16,18-19,23H,5,7,10,17,20H2,1-4H3,(H,33,34).
What are the key properties of 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid?
4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 66774504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).