2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid

C20H19NO8 — CID 23131771

IUPAC2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(C(=O)/C=C/c2cccc(OCC(=O)O)c2)c(=O)n1C
InChIInChI=1S/C20H19NO8/c1-12-8-16(29-11-18(25)26)19(20(27)21(12)2)15(22)7-6-13-4-3-5-14(9-13)28-10-17(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)(H,25,26)/b7-6+
InChIKeyUPOGKQYHTHQSJM-VOTSOKGWSA-N
MW401.37 g/mol
LogP1.52
Rot. Bonds9

About 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 23131771) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID23131771
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(C(=O)/C=C/c2cccc(OCC(=O)O)c2)c(=O)n1C
InChIInChI=1S/C20H19NO8/c1-12-8-16(29-11-18(25)26)19(20(27)21(12)2)15(22)7-6-13-4-3-5-14(9-13)28-10-17(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)(H,25,26)/b7-6+
InChIKeyUPOGKQYHTHQSJM-VOTSOKGWSA-N
XLogP1.52
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate
CID 74019988
N-(2-methoxyethyl)-2-[3-[3-[4-(2-methoxyethylamino)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 67345511
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
2-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]-N-methoxybenzamide
CID 135555993
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
CID 136501035
methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
CID 136611320
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 23131771) is 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid is Cc1cc(OCC(=O)O)c(C(=O)/C=C/c2cccc(OCC(=O)O)c2)c(=O)n1C.
What is the InChIKey of 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is UPOGKQYHTHQSJM-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19NO8/c1-12-8-16(29-11-18(25)26)19(20(27)21(12)2)15(22)7-6-13-4-3-5-14(9-13)28-10-17(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)(H,25,26)/b7-6+.
What are the key properties of 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 401.37 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 23131771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).