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

C25H20N2O8 — CID 6476979

IUPAC3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc(C(=O)O)c1
InChIInChI=1S/C25H20N2O8/c28-19-5-1-14(9-21(19)30)3-7-23(32)26-17-11-16(25(34)35)12-18(13-17)27-24(33)8-4-15-2-6-20(29)22(31)10-15/h1-13,28-31H,(H,26,32)(H,27,33)(H,34,35)/b7-3+,8-4+
InChIKeyYNBYMOWMZDKISK-FCXRPNKRSA-N
MW476.44 g/mol
LogP3.51
Rot. Bonds7

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

3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 6476979) has the molecular formula C25H20N2O8 and a molecular weight of 476.44 g/mol. Its IUPAC name is 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID6476979
Molecular FormulaC25H20N2O8
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Name3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc(C(=O)O)c1
InChIInChI=1S/C25H20N2O8/c28-19-5-1-14(9-21(19)30)3-7-23(32)26-17-11-16(25(34)35)12-18(13-17)27-24(33)8-4-15-2-6-20(29)22(31)10-15/h1-13,28-31H,(H,26,32)(H,27,33)(H,34,35)/b7-3+,8-4+
InChIKeyYNBYMOWMZDKISK-FCXRPNKRSA-N
XLogP3.51
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 53.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 6476979) is 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(O)c(O)c1)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is YNBYMOWMZDKISK-FCXRPNKRSA-N. The full InChI is InChI=1S/C25H20N2O8/c28-19-5-1-14(9-21(19)30)3-7-23(32)26-17-11-16(25(34)35)12-18(13-17)27-24(33)8-4-15-2-6-20(29)22(31)10-15/h1-13,28-31H,(H,26,32)(H,27,33)(H,34,35)/b7-3+,8-4+.
What are the key properties of 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 476.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).