3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid

C17H15NO5 — CID 135555996

IUPAC3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(C(=O)O)c2)c(=O)n1C
InChIInChI=1S/C17H15NO5/c1-10-8-14(20)15(16(21)18(10)2)13(19)7-6-11-4-3-5-12(9-11)17(22)23/h3-9,20H,1-2H3,(H,22,23)/b7-6+
InChIKeyBWKSRDQZDNOAJX-VOTSOKGWSA-N
MW313.31 g/mol
LogP1.99
Rot. Bonds4

About 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid

3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 135555996) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID135555996
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(C(=O)O)c2)c(=O)n1C
InChIInChI=1S/C17H15NO5/c1-10-8-14(20)15(16(21)18(10)2)13(19)7-6-11-4-3-5-12(9-11)17(22)23/h3-9,20H,1-2H3,(H,22,23)/b7-6+
InChIKeyBWKSRDQZDNOAJX-VOTSOKGWSA-N
XLogP1.99
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid (CID 135555996) is 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid is Cc1cc(O)c(C(=O)/C=C/c2cccc(C(=O)O)c2)c(=O)n1C.
What is the InChIKey of 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is BWKSRDQZDNOAJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-8-14(20)15(16(21)18(10)2)13(19)7-6-11-4-3-5-12(9-11)17(22)23/h3-9,20H,1-2H3,(H,22,23)/b7-6+.
What are the key properties of 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid?
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 135555996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).