(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

C19H14F4N2O4 — CID 27114089

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2OC(F)F)c1
InChIInChI=1S/C19H14F4N2O4/c1-27-14-4-2-3-13(8-14)25-17(26)12(10-24)7-11-5-6-15(28-18(20)21)9-16(11)29-19(22)23/h2-9,18-19H,1H3,(H,25,26)/b12-7+
InChIKeyRJVSCIPWNDVWPC-KPKJPENVSA-N
MW410.32 g/mol
LogP4.44
Rot. Bonds8

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 27114089) has the molecular formula C19H14F4N2O4 and a molecular weight of 410.32 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID27114089
Molecular FormulaC19H14F4N2O4
Molecular Weight410.32 g/mol
Exact Mass410.09
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2OC(F)F)c1
InChIInChI=1S/C19H14F4N2O4/c1-27-14-4-2-3-13(8-14)25-17(26)12(10-24)7-11-5-6-15(28-18(20)21)9-16(11)29-19(22)23/h2-9,18-19H,1H3,(H,25,26)/b12-7+
InChIKeyRJVSCIPWNDVWPC-KPKJPENVSA-N
XLogP4.44
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 16554500
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7948347
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862937
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (CID 27114089) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2OC(F)F)c1.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is RJVSCIPWNDVWPC-KPKJPENVSA-N. The full InChI is InChI=1S/C19H14F4N2O4/c1-27-14-4-2-3-13(8-14)25-17(26)12(10-24)7-11-5-6-15(28-18(20)21)9-16(11)29-19(22)23/h2-9,18-19H,1H3,(H,25,26)/b12-7+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 410.32 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 27114089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).