3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid

C16H11NO4 — CID 60825032

IUPAC3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
SMILESO=C(C#Cc1ccccc1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H11NO4/c18-14-10-12(16(20)21)7-8-13(14)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,(H,17,19)(H,20,21)
InChIKeyYHSNUDDPDYADOO-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.08
Rot. Bonds2

About 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid

3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid (PubChem CID 60825032) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
PubChem CID60825032
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
SMILESO=C(C#Cc1ccccc1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H11NO4/c18-14-10-12(16(20)21)7-8-13(14)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,(H,17,19)(H,20,21)
InChIKeyYHSNUDDPDYADOO-UHFFFAOYSA-N
XLogP2.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanophenyl)-3-phenylprop-2-ynamide
CID 6465612
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid
CID 21184630
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
N-(4-bromo-2-ethylphenyl)-3-phenylprop-2-ynamide
CID 81003933

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid (CID 60825032) is 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid is O=C(C#Cc1ccccc1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid?
The InChIKey is YHSNUDDPDYADOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-10-12(16(20)21)7-8-13(14)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,(H,17,19)(H,20,21).
What are the key properties of 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid?
3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid is sourced from PubChem (CID 60825032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).