4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid

C29H33NO5 — CID 139610059

IUPAC4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
SMILESCCc1ccc(C(C)Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C29H33NO5/c1-5-22-12-14-23(15-13-22)21(4)35-26-17-16-25(19(2)20(26)3)30-29(33)24-9-6-7-10-27(24)34-18-8-11-28(31)32/h6-7,9-10,12-17,21H,5,8,11,18H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyCQUMCOSMQMUTCH-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.50
Rot. Bonds11

About 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid

4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid (PubChem CID 139610059) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
PubChem CID139610059
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
SMILESCCc1ccc(C(C)Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C29H33NO5/c1-5-22-12-14-23(15-13-22)21(4)35-26-17-16-25(19(2)20(26)3)30-29(33)24-9-6-7-10-27(24)34-18-8-11-28(31)32/h6-7,9-10,12-17,21H,5,8,11,18H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyCQUMCOSMQMUTCH-UHFFFAOYSA-N
XLogP6.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.50
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-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610029
N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
CID 139610103
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
CID 139921614
ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
CID 139610182
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 23045919
ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
CID 139610077
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[(2-butoxybenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 8766894
2-[(2-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4941111
N-butan-2-yl-2-[(2-butoxybenzoyl)amino]benzamide
CID 17151251
N'-[2-(4-ethylphenoxy)propanoyl]-2-propoxybenzohydrazide
CID 4953512

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid (CID 139610059) is 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid is CCc1ccc(C(C)Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid?
The InChIKey is CQUMCOSMQMUTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-5-22-12-14-23(15-13-22)21(4)35-26-17-16-25(19(2)20(26)3)30-29(33)24-9-6-7-10-27(24)34-18-8-11-28(31)32/h6-7,9-10,12-17,21H,5,8,11,18H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid?
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 139610059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).