(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide

C22H10Cl2F6N2O2 — CID 2130660

IUPAC(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H10Cl2F6N2O2/c23-16-4-1-12(21(25,26)27)8-15(16)19-6-3-14(34-19)7-11(10-31)20(33)32-18-9-13(22(28,29)30)2-5-17(18)24/h1-9H,(H,32,33)/b11-7+
InChIKeyYDYNADZPBIYVNG-YRNVUSSQSA-N
MW519.23 g/mol
LogP7.84
Rot. Bonds4

About (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide

(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 2130660) has the molecular formula C22H10Cl2F6N2O2 and a molecular weight of 519.23 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID2130660
Molecular FormulaC22H10Cl2F6N2O2
Molecular Weight519.23 g/mol
Exact Mass518.00
IUPAC Name(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H10Cl2F6N2O2/c23-16-4-1-12(21(25,26)27)8-15(16)19-6-3-14(34-19)7-11(10-31)20(33)32-18-9-13(22(28,29)30)2-5-17(18)24/h1-9H,(H,32,33)/b11-7+
InChIKeyYDYNADZPBIYVNG-YRNVUSSQSA-N
XLogP7.84
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.23
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 18863852
methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 18863848
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 6531373
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3443943
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 3748048
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide (CID 2130660) is (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is YDYNADZPBIYVNG-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H10Cl2F6N2O2/c23-16-4-1-12(21(25,26)27)8-15(16)19-6-3-14(34-19)7-11(10-31)20(33)32-18-9-13(22(28,29)30)2-5-17(18)24/h1-9H,(H,32,33)/b11-7+.
What are the key properties of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide?
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 519.23 g/mol, XLogP of 7.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2130660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).