2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid

C21H25NO5 — CID 108764248

IUPAC2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
SMILESCCCCCCOc1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1
InChIInChI=1S/C21H25NO5/c1-2-3-4-5-12-27-17-9-7-16(8-10-17)21(26)22-18-13-15(14-20(24)25)6-11-19(18)23/h6-11,13,23H,2-5,12,14H2,1H3,(H,22,26)(H,24,25)
InChIKeyPKWGNEHHCRNWPD-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.23
Rot. Bonds10

About 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid

2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764248) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764248
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
SMILESCCCCCCOc1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1
InChIInChI=1S/C21H25NO5/c1-2-3-4-5-12-27-17-9-7-16(8-10-17)21(26)22-18-13-15(14-20(24)25)6-11-19(18)23/h6-11,13,23H,2-5,12,14H2,1H3,(H,22,26)(H,24,25)
InChIKeyPKWGNEHHCRNWPD-UHFFFAOYSA-N
XLogP4.23
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
CID 108741644
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692
4-[3-[butyl(dimethyl)silyl]propoxy]-N-(2-hydroxy-5-undecanoylphenyl)benzamide
CID 139639432
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
N-(3,5-dihydroxyphenyl)-4-dodecoxybenzamide
CID 91741143
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
4-heptoxy-N-methylbenzamide
CID 3291691
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid (CID 108764248) is 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid is CCCCCCOc1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1.
What is the InChIKey of 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is PKWGNEHHCRNWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-3-4-5-12-27-17-9-7-16(8-10-17)21(26)22-18-13-15(14-20(24)25)6-11-19(18)23/h6-11,13,23H,2-5,12,14H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid?
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 371.43 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).