4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid

C31H25NO9 — CID 89473348

IUPAC4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid
SMILESCC(=O)NC(c1ccc(C(=O)O)cc1)C(C(=O)/C=C/c1ccc(C(=O)O)cc1)C(=O)/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H25NO9/c1-18(33)32-28(21-12-14-24(15-13-21)31(40)41)27(25(34)16-6-19-2-8-22(9-3-19)29(36)37)26(35)17-7-20-4-10-23(11-5-20)30(38)39/h2-17,27-28H,1H3,(H,32,33)(H,36,37)(H,38,39)(H,40,41)/b16-6+,17-7+
InChIKeyHTUGZYPPSSDYQS-KGMKFKQSSA-N
MW555.54 g/mol
LogP4.14
Rot. Bonds12

About 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid

4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid (PubChem CID 89473348) has the molecular formula C31H25NO9 and a molecular weight of 555.54 g/mol. Its IUPAC name is 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid.

Molecular Properties

Compound Name4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid
PubChem CID89473348
Molecular FormulaC31H25NO9
Molecular Weight555.54 g/mol
Exact Mass555.15
IUPAC Name4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid
SMILESCC(=O)NC(c1ccc(C(=O)O)cc1)C(C(=O)/C=C/c1ccc(C(=O)O)cc1)C(=O)/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H25NO9/c1-18(33)32-28(21-12-14-24(15-13-21)31(40)41)27(25(34)16-6-19-2-8-22(9-3-19)29(36)37)26(35)17-7-20-4-10-23(11-5-20)30(38)39/h2-17,27-28H,1H3,(H,32,33)(H,36,37)(H,38,39)(H,40,41)/b16-6+,17-7+
InChIKeyHTUGZYPPSSDYQS-KGMKFKQSSA-N
XLogP4.14
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(E)-5-(3-hydroxyphenyl)-2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 71536720
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
N-[5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 78102622
N-(2-oxo-1,4-diphenylbut-3-enyl)acetamide
CID 71375700
4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid
CID 88981104
N-[(E)-3-oxo-5-phenylpent-4-en-2-yl]acetamide
CID 11680133
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide
CID 71535628
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide
CID 78103158
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
N-[(E)-5-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-(2-fluorophenyl)-3-oxopent-4-enyl]acetamide
CID 71535344

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid?
The IUPAC name of 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid (CID 89473348) is 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid.
What is the SMILES notation for 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid?
The canonical SMILES for 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid is CC(=O)NC(c1ccc(C(=O)O)cc1)C(C(=O)/C=C/c1ccc(C(=O)O)cc1)C(=O)/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid?
The InChIKey is HTUGZYPPSSDYQS-KGMKFKQSSA-N. The full InChI is InChI=1S/C31H25NO9/c1-18(33)32-28(21-12-14-24(15-13-21)31(40)41)27(25(34)16-6-19-2-8-22(9-3-19)29(36)37)26(35)17-7-20-4-10-23(11-5-20)30(38)39/h2-17,27-28H,1H3,(H,32,33)(H,36,37)(H,38,39)(H,40,41)/b16-6+,17-7+.
What are the key properties of 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid?
4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid has a molecular weight of 555.54 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid is sourced from PubChem (CID 89473348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).