4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid

C16H13NO5 — CID 73175506

IUPAC4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccccc1O)Nc1cc(O)ccc1C(=O)O
InChIInChI=1S/C16H13NO5/c18-11-6-7-12(16(21)22)13(9-11)17-15(20)8-5-10-3-1-2-4-14(10)19/h1-9,18-19H,(H,17,20)(H,21,22)
InChIKeyKTGAIGUHRACKNU-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.45
Rot. Bonds4

About 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid

4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 73175506) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid
PubChem CID73175506
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccccc1O)Nc1cc(O)ccc1C(=O)O
InChIInChI=1S/C16H13NO5/c18-11-6-7-12(16(21)22)13(9-11)17-15(20)8-5-10-3-1-2-4-14(10)19/h1-9,18-19H,(H,17,20)(H,21,22)
InChIKeyKTGAIGUHRACKNU-UHFFFAOYSA-N
XLogP2.45
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
2-acetamido-4-hydroxybenzoic acid
CID 18452830
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 96892114
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid (CID 73175506) is 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccccc1O)Nc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is KTGAIGUHRACKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-11-6-7-12(16(21)22)13(9-11)17-15(20)8-5-10-3-1-2-4-14(10)19/h1-9,18-19H,(H,17,20)(H,21,22).
What are the key properties of 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid?
4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 73175506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).