4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid

C30H25NO9 — CID 71537006

IUPAC4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid
SMILESC=CC(=O)NC(c1ccc(C(=O)O)cc1)C(C(=O)/C=C/c1cc(O)cc(O)c1)C(=O)/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C30H25NO9/c1-2-27(38)31-29(19-5-7-20(8-6-19)30(39)40)28(25(36)9-3-17-11-21(32)15-22(33)12-17)26(37)10-4-18-13-23(34)16-24(35)14-18/h2-16,28-29,32-35H,1H2,(H,31,38)(H,39,40)/b9-3+,10-4+
InChIKeyHOPNGUVSLSMMPC-LQIBPGRFSA-N
MW543.53 g/mol
LogP3.73
Rot. Bonds11

About 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid

4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid (PubChem CID 71537006) has the molecular formula C30H25NO9 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid
PubChem CID71537006
Molecular FormulaC30H25NO9
Molecular Weight543.53 g/mol
Exact Mass543.15
IUPAC Name4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid
SMILESC=CC(=O)NC(c1ccc(C(=O)O)cc1)C(C(=O)/C=C/c1cc(O)cc(O)c1)C(=O)/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C30H25NO9/c1-2-27(38)31-29(19-5-7-20(8-6-19)30(39)40)28(25(36)9-3-17-11-21(32)15-22(33)12-17)26(37)10-4-18-13-23(34)16-24(35)14-18/h2-16,28-29,32-35H,1H2,(H,31,38)(H,39,40)/b9-3+,10-4+
InChIKeyHOPNGUVSLSMMPC-LQIBPGRFSA-N
XLogP3.73
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide
CID 78103158
4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid
CID 89473348
N-[(E)-5-(3-hydroxyphenyl)-2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 71536720
N-[5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 78102622
4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid
CID 67078911
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
benzene-1,3,5-triol;benzoic acid
CID 71381756
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
formaldehyde;4-hydroxybenzoic acid
CID 68624082
bis(prop-1-ene);terephthalic acid
CID 159254525

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid (CID 71537006) is 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid is C=CC(=O)NC(c1ccc(C(=O)O)cc1)C(C(=O)/C=C/c1cc(O)cc(O)c1)C(=O)/C=C/c1cc(O)cc(O)c1.
What is the InChIKey of 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid?
The InChIKey is HOPNGUVSLSMMPC-LQIBPGRFSA-N. The full InChI is InChI=1S/C30H25NO9/c1-2-27(38)31-29(19-5-7-20(8-6-19)30(39)40)28(25(36)9-3-17-11-21(32)15-22(33)12-17)26(37)10-4-18-13-23(34)16-24(35)14-18/h2-16,28-29,32-35H,1H2,(H,31,38)(H,39,40)/b9-3+,10-4+.
What are the key properties of 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid?
4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid has a molecular weight of 543.53 g/mol, XLogP of 3.73, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-(3,5-dihydroxyphenyl)-2-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-3-oxo-1-(prop-2-enoylamino)pent-4-enyl]benzoic acid is sourced from PubChem (CID 71537006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).