2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid

C19H17NO6 — CID 143583132

IUPAC2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid
SMILESCc1cc(O)c(C(=O)/C=C/C=C/c2cccc(OCC(=O)O)c2)c(=O)[nH]1
InChIInChI=1S/C19H17NO6/c1-12-9-16(22)18(19(25)20-12)15(21)8-3-2-5-13-6-4-7-14(10-13)26-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H2,20,22,25)/b5-2+,8-3+
InChIKeyYIEJQHLYGZRTBS-QKVOYMTASA-N
MW355.35 g/mol
LogP2.30
Rot. Bonds7

About 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid

2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid (PubChem CID 143583132) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid
PubChem CID143583132
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid
SMILESCc1cc(O)c(C(=O)/C=C/C=C/c2cccc(OCC(=O)O)c2)c(=O)[nH]1
InChIInChI=1S/C19H17NO6/c1-12-9-16(22)18(19(25)20-12)15(21)8-3-2-5-13-6-4-7-14(10-13)26-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H2,20,22,25)/b5-2+,8-3+
InChIKeyYIEJQHLYGZRTBS-QKVOYMTASA-N
XLogP2.30
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid
CID 173065230
methyl 2-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]-2-methylphenoxy]acetate
CID 135556004
2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 23131771
2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
CID 135555974
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 136500880
2-[3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetic acid
CID 168586784
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid (CID 143583132) is 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid is Cc1cc(O)c(C(=O)/C=C/C=C/c2cccc(OCC(=O)O)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid?
The InChIKey is YIEJQHLYGZRTBS-QKVOYMTASA-N. The full InChI is InChI=1S/C19H17NO6/c1-12-9-16(22)18(19(25)20-12)15(21)8-3-2-5-13-6-4-7-14(10-13)26-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H2,20,22,25)/b5-2+,8-3+.
What are the key properties of 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid?
2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid is sourced from PubChem (CID 143583132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).