(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

C24H23ClFN3O4 — CID 126197986

IUPAC(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H23ClFN3O4/c1-32-21-12-15(10-16(13-27)24(31)29-18-4-2-3-5-18)11-20(25)23(21)33-14-22(30)28-19-8-6-17(26)7-9-19/h6-12,18H,2-5,14H2,1H3,(H,28,30)(H,29,31)/b16-10-
InChIKeyMKMWLLMNLFXSDU-YBEGLDIGSA-N
MW471.92 g/mol
LogP4.47
Rot. Bonds8

About (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126197986) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID126197986
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H23ClFN3O4/c1-32-21-12-15(10-16(13-27)24(31)29-18-4-2-3-5-18)11-20(25)23(21)33-14-22(30)28-19-8-6-17(26)7-9-19/h6-12,18H,2-5,14H2,1H3,(H,28,30)(H,29,31)/b16-10-
InChIKeyMKMWLLMNLFXSDU-YBEGLDIGSA-N
XLogP4.47
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199537
(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 126193865
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199930
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126232644
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666
(Z)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
CID 126197534
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126197986) is (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is MKMWLLMNLFXSDU-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-32-21-12-15(10-16(13-27)24(31)29-18-4-2-3-5-18)11-20(25)23(21)33-14-22(30)28-19-8-6-17(26)7-9-19/h6-12,18H,2-5,14H2,1H3,(H,28,30)(H,29,31)/b16-10-.
What are the key properties of (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 471.92 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126197986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).