4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid

C32H39NO5 — CID 139610124

IUPAC4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)cc2)cc1CC(C)C
InChIInChI=1S/C32H39NO5/c1-22(2)18-25-12-11-24(20-26(25)19-23(3)4)21-38-28-15-13-27(14-16-28)33-32(36)29-8-5-6-9-30(29)37-17-7-10-31(34)35/h5-6,8-9,11-16,20,22-23H,7,10,17-19,21H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyKNFOMSXYRLPWQL-UHFFFAOYSA-N
MW517.67 g/mol
LogP7.16
Rot. Bonds14

About 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid

4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid (PubChem CID 139610124) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
PubChem CID139610124
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)cc2)cc1CC(C)C
InChIInChI=1S/C32H39NO5/c1-22(2)18-25-12-11-24(20-26(25)19-23(3)4)21-38-28-15-13-27(14-16-28)33-32(36)29-8-5-6-9-30(29)37-17-7-10-31(34)35/h5-6,8-9,11-16,20,22-23H,7,10,17-19,21H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyKNFOMSXYRLPWQL-UHFFFAOYSA-N
XLogP7.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.16
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-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
2-(3-methylbutoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067004
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
2-butoxy-N-[4-[[4-[(2-butoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4941899
N-(4-butoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628186
N-(4-methoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 4943415
N-(4-ethoxyphenyl)-2-(2-phenoxyethoxy)benzamide
CID 4954273
2-(2-phenoxyethoxy)-N-(4-propoxyphenyl)benzamide
CID 4954419
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
N-[4-(2-ethoxyethoxy)phenyl]-2-phenylmethoxybenzamide
CID 17130628
N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605
2-ethoxy-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 4940660

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid (CID 139610124) is 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid is CC(C)Cc1ccc(COc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)cc2)cc1CC(C)C.
What is the InChIKey of 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid?
The InChIKey is KNFOMSXYRLPWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-22(2)18-25-12-11-24(20-26(25)19-23(3)4)21-38-28-15-13-27(14-16-28)33-32(36)29-8-5-6-9-30(29)37-17-7-10-31(34)35/h5-6,8-9,11-16,20,22-23H,7,10,17-19,21H2,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid?
4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid has a molecular weight of 517.67 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 139610124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).