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

C20H17ClN2O5 — CID 118877871

IUPAC(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid
SMILESCOc1cn(/C(=C/C2(C)COC2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C20H17ClN2O5/c1-20(10-28-11-20)7-16(19(25)26)23-9-17(27-2)15(6-18(23)24)14-5-13(21)4-3-12(14)8-22/h3-7,9H,10-11H2,1-2H3,(H,25,26)/b16-7+
InChIKeyYOBISSDDZLRENO-FRKPEAEDSA-N
MW400.82 g/mol
LogP3.01
Rot. Bonds5

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

(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid (PubChem CID 118877871) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid
PubChem CID118877871
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid
SMILESCOc1cn(/C(=C/C2(C)COC2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C20H17ClN2O5/c1-20(10-28-11-20)7-16(19(25)26)23-9-17(27-2)15(6-18(23)24)14-5-13(21)4-3-12(14)8-22/h3-7,9H,10-11H2,1-2H3,(H,25,26)/b16-7+
InChIKeyYOBISSDDZLRENO-FRKPEAEDSA-N
XLogP3.01
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
CID 118877868
(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2,2-difluorocyclopropyl)prop-2-enoic acid
CID 118877862
4-chloro-2-[5-methoxy-1-(4-methoxybutan-2-yl)-2-oxo-4-pyridinyl]benzonitrile
CID 135270547
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-[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]-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
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 118978540

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid (CID 118877871) is (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid is COc1cn(/C(=C/C2(C)COC2)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-(3-methyloxetan-3-yl)prop-2-enoic acid?
The InChIKey is YOBISSDDZLRENO-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-20(10-28-11-20)7-16(19(25)26)23-9-17(27-2)15(6-18(23)24)14-5-13(21)4-3-12(14)8-22/h3-7,9H,10-11H2,1-2H3,(H,25,26)/b16-7+.
What are the key properties of (E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid?
(E)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(3-methyloxetan-3-yl)prop-2-enoic acid has a molecular weight of 400.82 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methyloxetan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 118877871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).