(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C27H24FN3O4 — CID 126251007

IUPAC(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4/c1-18(19-7-4-3-5-8-19)30-27(33)21(16-29)15-20-9-6-10-24(34-2)26(20)35-17-25(32)31-23-13-11-22(28)12-14-23/h3-15,18H,17H2,1-2H3,(H,30,33)(H,31,32)/b21-15-/t18-/m1/s1
InChIKeyJFLQEELFLZNDJB-AFDUHFSSSA-N
MW473.50 g/mol
LogP4.64
Rot. Bonds9

About (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126251007) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126251007
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4/c1-18(19-7-4-3-5-8-19)30-27(33)21(16-29)15-20-9-6-10-24(34-2)26(20)35-17-25(32)31-23-13-11-22(28)12-14-23/h3-15,18H,17H2,1-2H3,(H,30,33)(H,31,32)/b21-15-/t18-/m1/s1
InChIKeyJFLQEELFLZNDJB-AFDUHFSSSA-N
XLogP4.64
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.64
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)-2-cyano-N-cyclopentyl-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 126193865
(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 29039274
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966999
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(E)-2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 6197272
2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 4710730
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126251007) is (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is COc1cccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is JFLQEELFLZNDJB-AFDUHFSSSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-18(19-7-4-3-5-8-19)30-27(33)21(16-29)15-20-9-6-10-24(34-2)26(20)35-17-25(32)31-23-13-11-22(28)12-14-23/h3-15,18H,17H2,1-2H3,(H,30,33)(H,31,32)/b21-15-/t18-/m1/s1.
What are the key properties of (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 473.50 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126251007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).