4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

C16H13NO6 — CID 10335837

IUPAC4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C16H13NO6/c18-10-4-1-9(2-5-10)3-6-15(21)17-12-8-14(20)13(19)7-11(12)16(22)23/h1-8,18-20H,(H,17,21)(H,22,23)/b6-3+
InChIKeyKNNIZMQWSDVBEG-ZZXKWVIFSA-N
MW315.28 g/mol
LogP2.15
Rot. Bonds4

About 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 10335837) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID10335837
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C16H13NO6/c18-10-4-1-9(2-5-10)3-6-15(21)17-12-8-14(20)13(19)7-11(12)16(22)23/h1-8,18-20H,(H,17,21)(H,22,23)/b6-3+
InChIKeyKNNIZMQWSDVBEG-ZZXKWVIFSA-N
XLogP2.15
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10247081
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
CID 10471876
4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid
CID 73175506
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
CID 4970883
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 10335837) is 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(O)cc1)Nc1cc(O)c(O)cc1C(=O)O.
What is the InChIKey of 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KNNIZMQWSDVBEG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H13NO6/c18-10-4-1-9(2-5-10)3-6-15(21)17-12-8-14(20)13(19)7-11(12)16(22)23/h1-8,18-20H,(H,17,21)(H,22,23)/b6-3+.
What are the key properties of 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 315.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 10335837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).