4-(3-amino-4-octoxyphenyl)benzoic acid

C21H27NO3 — CID 22131860

IUPAC4-(3-amino-4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1N
InChIInChI=1S/C21H27NO3/c1-2-3-4-5-6-7-14-25-20-13-12-18(15-19(20)22)16-8-10-17(11-9-16)21(23)24/h8-13,15H,2-7,14,22H2,1H3,(H,23,24)
InChIKeyHQDDJACCEWITSD-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.37
Rot. Bonds10

About 4-(3-amino-4-octoxyphenyl)benzoic acid

4-(3-amino-4-octoxyphenyl)benzoic acid (PubChem CID 22131860) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(3-amino-4-octoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(3-amino-4-octoxyphenyl)benzoic acid
PubChem CID22131860
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-(3-amino-4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1N
InChIInChI=1S/C21H27NO3/c1-2-3-4-5-6-7-14-25-20-13-12-18(15-19(20)22)16-8-10-17(11-9-16)21(23)24/h8-13,15H,2-7,14,22H2,1H3,(H,23,24)
InChIKeyHQDDJACCEWITSD-UHFFFAOYSA-N
XLogP5.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3-acetamido-4-octoxyphenyl)benzoic acid
CID 22131797
3-amino-4-hexoxybenzamide
CID 43448578
3-amino-4-octoxybenzamide
CID 43448577
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
2-butoxy-5-phenylaniline
CID 54853554
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-octoxyphenyl)benzoic acid?
The IUPAC name of 4-(3-amino-4-octoxyphenyl)benzoic acid (CID 22131860) is 4-(3-amino-4-octoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(3-amino-4-octoxyphenyl)benzoic acid?
The canonical SMILES for 4-(3-amino-4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1N.
What is the InChIKey of 4-(3-amino-4-octoxyphenyl)benzoic acid?
The InChIKey is HQDDJACCEWITSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-3-4-5-6-7-14-25-20-13-12-18(15-19(20)22)16-8-10-17(11-9-16)21(23)24/h8-13,15H,2-7,14,22H2,1H3,(H,23,24).
What are the key properties of 4-(3-amino-4-octoxyphenyl)benzoic acid?
4-(3-amino-4-octoxyphenyl)benzoic acid has a molecular weight of 341.45 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 22131860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).