(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C17H13ClFN3O2 — CID 108821143

IUPAC(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O2/c1-24-16-5-3-2-4-15(16)22-17(23)11(9-20)10-21-12-6-7-14(19)13(18)8-12/h2-8,10,21H,1H3,(H,22,23)/b11-10-
InChIKeyHDOAQXHPIIIKKJ-KHPPLWFESA-N
MW345.76 g/mol
LogP3.95
Rot. Bonds5

About (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108821143) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108821143
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Name(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O2/c1-24-16-5-3-2-4-15(16)22-17(23)11(9-20)10-21-12-6-7-14(19)13(18)8-12/h2-8,10,21H,1H3,(H,22,23)/b11-10-
InChIKeyHDOAQXHPIIIKKJ-KHPPLWFESA-N
XLogP3.95
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822788
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821129
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821058
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 108821143) is (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is HDOAQXHPIIIKKJ-KHPPLWFESA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-24-16-5-3-2-4-15(16)22-17(23)11(9-20)10-21-12-6-7-14(19)13(18)8-12/h2-8,10,21H,1H3,(H,22,23)/b11-10-.
What are the key properties of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 345.76 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108821143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).