4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid

C29H33NO5 — CID 14695014

IUPAC4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCCCc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C29H33NO5/c1-4-8-22-12-14-23(15-13-22)19-35-26-17-16-24(20(2)21(26)3)29(33)30-25-9-5-6-10-27(25)34-18-7-11-28(31)32/h5-6,9-10,12-17H,4,7-8,11,18-19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyLDYXLXHJGHDIJY-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.33
Rot. Bonds12

About 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid

4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid (PubChem CID 14695014) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
PubChem CID14695014
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCCCc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C29H33NO5/c1-4-8-22-12-14-23(15-13-22)19-35-26-17-16-24(20(2)21(26)3)29(33)30-25-9-5-6-10-27(25)34-18-7-11-28(31)32/h5-6,9-10,12-17H,4,7-8,11,18-19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyLDYXLXHJGHDIJY-UHFFFAOYSA-N
XLogP6.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid
CID 14695057
4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
CID 14695048
2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzamide
CID 57071243
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
5-bromo-2-butoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131495
5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
CID 82266372
4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476002
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
CID 139921614
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
CID 23045896

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid (CID 14695014) is 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid is CCCc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
The InChIKey is LDYXLXHJGHDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-4-8-22-12-14-23(15-13-22)19-35-26-17-16-24(20(2)21(26)3)29(33)30-25-9-5-6-10-27(25)34-18-7-11-28(31)32/h5-6,9-10,12-17H,4,7-8,11,18-19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 14695014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).