(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid

C19H13ClF2N2O4 — CID 118877862

IUPAC(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid
SMILESCOc1cn(/C(=C/C2CC2(F)F)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C19H13ClF2N2O4/c1-28-16-9-24(15(18(26)27)4-11-7-19(11,21)22)17(25)6-14(16)13-5-12(20)3-2-10(13)8-23/h2-6,9,11H,7H2,1H3,(H,26,27)/b15-4+
InChIKeyYBJOYKJUUCXCFH-SYZQJQIISA-N
MW406.77 g/mol
LogP3.63
Rot. Bonds5

About (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid

(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid (PubChem CID 118877862) has the molecular formula C19H13ClF2N2O4 and a molecular weight of 406.77 g/mol. Its IUPAC name is (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid
PubChem CID118877862
Molecular FormulaC19H13ClF2N2O4
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Name(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid
SMILESCOc1cn(/C(=C/C2CC2(F)F)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C19H13ClF2N2O4/c1-28-16-9-24(15(18(26)27)4-11-7-19(11,21)22)17(25)6-14(16)13-5-12(20)3-2-10(13)8-23/h2-6,9,11H,7H2,1H3,(H,26,27)/b15-4+
InChIKeyYBJOYKJUUCXCFH-SYZQJQIISA-N
XLogP3.63
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid
CID 118877871
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
CID 118877868
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
4-chloro-2-[5-methoxy-1-[1-(4-methoxycyclohexyl)propan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
CID 152716565
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950
4-chloro-2-[5-methoxy-1-(4-methoxybutan-2-yl)-2-oxo-4-pyridinyl]benzonitrile
CID 135270547
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
CID 160626603
2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-fluoro-N-(3-fluorophenyl)acetamide
CID 175548814
4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid
CID 123955765
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid
CID 159466977
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid (CID 118877862) is (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid is COc1cn(/C(=C/C2CC2(F)F)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid?
The InChIKey is YBJOYKJUUCXCFH-SYZQJQIISA-N. The full InChI is InChI=1S/C19H13ClF2N2O4/c1-28-16-9-24(15(18(26)27)4-11-7-19(11,21)22)17(25)6-14(16)13-5-12(20)3-2-10(13)8-23/h2-6,9,11H,7H2,1H3,(H,26,27)/b15-4+.
What are the key properties of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid?
(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid has a molecular weight of 406.77 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid is sourced from PubChem (CID 118877862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).