4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid

C34H35NO5 — CID 23045919

IUPAC4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCCc1ccc(C(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(CC)cc2)cc1
InChIInChI=1S/C34H35NO5/c1-3-24-11-15-26(16-12-24)33(27-17-13-25(4-2)14-18-27)40-29-21-19-28(20-22-29)34(38)35-30-8-5-6-9-31(30)39-23-7-10-32(36)37/h5-6,8-9,11-22,33H,3-4,7,10,23H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyLODNETACRMTJFD-UHFFFAOYSA-N
MW537.66 g/mol
LogP7.48
Rot. Bonds13

About 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid

4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid (PubChem CID 23045919) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
PubChem CID23045919
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCCc1ccc(C(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(CC)cc2)cc1
InChIInChI=1S/C34H35NO5/c1-3-24-11-15-26(16-12-24)33(27-17-13-25(4-2)14-18-27)40-29-21-19-28(20-22-29)34(38)35-30-8-5-6-9-31(30)39-23-7-10-32(36)37/h5-6,8-9,11-22,33H,3-4,7,10,23H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyLODNETACRMTJFD-UHFFFAOYSA-N
XLogP7.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.48
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
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-[4-[(2-ethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22680833
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
2-(4-ethylphenoxy)-N-[2-(3-phenylpropoxy)phenyl]propanamide
CID 17131474
4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid
CID 10439099
4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid
CID 161453027
4-(bromomethyl)-N-(2-propoxyphenyl)benzamide
CID 102851101
benzyl 2-[4-[(2-ethoxyphenyl)carbamoyl]phenoxy]propanoate
CID 3410170
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[(4-tert-butylphenoxy)methyl]-N-(2-propoxyphenyl)benzamide
CID 7941963

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid (CID 23045919) is 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid is CCc1ccc(C(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(CC)cc2)cc1.
What is the InChIKey of 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
The InChIKey is LODNETACRMTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-3-24-11-15-26(16-12-24)33(27-17-13-25(4-2)14-18-27)40-29-21-19-28(20-22-29)34(38)35-30-8-5-6-9-31(30)39-23-7-10-32(36)37/h5-6,8-9,11-22,33H,3-4,7,10,23H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid?
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid has a molecular weight of 537.66 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 23045919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).