4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid

C28H31NO5 — CID 14620450

IUPAC4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H31NO5/c1-20(2)18-21-9-11-22(12-10-21)19-34-24-15-13-23(14-16-24)28(32)29-25-6-3-4-7-26(25)33-17-5-8-27(30)31/h3-4,6-7,9-16,20H,5,8,17-19H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyPDHPCWBPJLMKAQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.96
Rot. Bonds12

About 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid

4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid (PubChem CID 14620450) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
PubChem CID14620450
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H31NO5/c1-20(2)18-21-9-11-22(12-10-21)19-34-24-15-13-23(14-16-24)28(32)29-25-6-3-4-7-26(25)33-17-5-8-27(30)31/h3-4,6-7,9-16,20H,5,8,17-19H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyPDHPCWBPJLMKAQ-UHFFFAOYSA-N
XLogP5.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
CID 14695048
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 23045919
4-[(4-tert-butylphenoxy)methyl]-N-(2-propoxyphenyl)benzamide
CID 7941963
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(phenoxymethyl)benzamide
CID 55528750
4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
CID 23045896
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
N-[2-(difluoromethoxy)phenyl]-4-phenylmethoxybenzamide
CID 2953331
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-[4-[(2-ethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22680833
4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610124
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
4-ethoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074278

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid (CID 14620450) is 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid is CC(C)Cc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid?
The InChIKey is PDHPCWBPJLMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-20(2)18-21-9-11-22(12-10-21)19-34-24-15-13-23(14-16-24)28(32)29-25-6-3-4-7-26(25)33-17-5-8-27(30)31/h3-4,6-7,9-16,20H,5,8,17-19H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid?
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 14620450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).