N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C19H15ClF2N2O3 — CID 3654174

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C#N)=Cc1ccccc1OC(F)F
InChIInChI=1S/C19H15ClF2N2O3/c1-11-7-15(17(26-2)9-14(11)20)24-18(25)13(10-23)8-12-5-3-4-6-16(12)27-19(21)22/h3-9,19H,1-2H3,(H,24,25)
InChIKeyHHISRNZNVIRFPF-UHFFFAOYSA-N
MW392.79 g/mol
LogP4.80
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 3654174) has the molecular formula C19H15ClF2N2O3 and a molecular weight of 392.79 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID3654174
Molecular FormulaC19H15ClF2N2O3
Molecular Weight392.79 g/mol
Exact Mass392.07
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C#N)=Cc1ccccc1OC(F)F
InChIInChI=1S/C19H15ClF2N2O3/c1-11-7-15(17(26-2)9-14(11)20)24-18(25)13(10-23)8-12-5-3-4-6-16(12)27-19(21)22/h3-9,19H,1-2H3,(H,24,25)
InChIKeyHHISRNZNVIRFPF-UHFFFAOYSA-N
XLogP4.80
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 34903705
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-quinoxalin-2-ylprop-2-enamide
CID 9353213
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 3654174) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)C(C#N)=Cc1ccccc1OC(F)F.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is HHISRNZNVIRFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3/c1-11-7-15(17(26-2)9-14(11)20)24-18(25)13(10-23)8-12-5-3-4-6-16(12)27-19(21)22/h3-9,19H,1-2H3,(H,24,25).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 392.79 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 3654174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).