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

C16H13NO8 — CID 10247081

IUPAC4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C16H13NO8/c18-10-5-8(16(24)25)9(6-11(10)19)17-14(22)2-1-7-3-12(20)15(23)13(21)4-7/h1-6,18-21,23H,(H,17,22)(H,24,25)/b2-1+
InChIKeyGYOUGNMOETWXCC-OWOJBTEDSA-N
MW347.28 g/mol
LogP1.56
Rot. Bonds4

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

4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 10247081) has the molecular formula C16H13NO8 and a molecular weight of 347.28 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID10247081
Molecular FormulaC16H13NO8
Molecular Weight347.28 g/mol
Exact Mass347.06
IUPAC Name4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C16H13NO8/c18-10-5-8(16(24)25)9(6-11(10)19)17-14(22)2-1-7-3-12(20)15(23)13(21)4-7/h1-6,18-21,23H,(H,17,22)(H,24,25)/b2-1+
InChIKeyGYOUGNMOETWXCC-OWOJBTEDSA-N
XLogP1.56
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 51.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
CID 10471876
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 85325543
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 10247081) is 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1cc(O)c(O)c(O)c1)Nc1cc(O)c(O)cc1C(=O)O.
What is the InChIKey of 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is GYOUGNMOETWXCC-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H13NO8/c18-10-5-8(16(24)25)9(6-11(10)19)17-14(22)2-1-7-3-12(20)15(23)13(21)4-7/h1-6,18-21,23H,(H,17,22)(H,24,25)/b2-1+.
What are the key properties of 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 347.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 10247081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).