(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

C24H24FN3O4 — CID 126193865

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)NC2CCCC2)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H24FN3O4/c1-31-21-8-4-5-16(13-17(14-26)24(30)28-19-6-2-3-7-19)23(21)32-15-22(29)27-20-11-9-18(25)10-12-20/h4-5,8-13,19H,2-3,6-7,15H2,1H3,(H,27,29)(H,28,30)/b17-13-
InChIKeyACABFWYSPYDLJK-LGMDPLHJSA-N
MW437.47 g/mol
LogP3.82
Rot. Bonds8

About (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 126193865) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID126193865
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)NC2CCCC2)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H24FN3O4/c1-31-21-8-4-5-16(13-17(14-26)24(30)28-19-6-2-3-7-19)23(21)32-15-22(29)27-20-11-9-18(25)10-12-20/h4-5,8-13,19H,2-3,6-7,15H2,1H3,(H,27,29)(H,28,30)/b17-13-
InChIKeyACABFWYSPYDLJK-LGMDPLHJSA-N
XLogP3.82
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.82
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-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197986
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852
(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251007
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199930
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199537
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
2-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375434
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (CID 126193865) is (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C(/C#N)C(=O)NC2CCCC2)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is ACABFWYSPYDLJK-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-31-21-8-4-5-16(13-17(14-26)24(30)28-19-6-2-3-7-19)23(21)32-15-22(29)27-20-11-9-18(25)10-12-20/h4-5,8-13,19H,2-3,6-7,15H2,1H3,(H,27,29)(H,28,30)/b17-13-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 437.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126193865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).