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

C18H12ClF3N2O2 — CID 6531373

IUPAC(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C18H12ClF3N2O2/c1-2-7-24-17(25)11(10-23)8-13-4-6-16(26-13)14-9-12(18(20,21)22)3-5-15(14)19/h2-6,8-9H,1,7H2,(H,24,25)/b11-8+
InChIKeyGDXVOUBRGSJEJM-DHZHZOJOSA-N
MW380.75 g/mol
LogP4.83
Rot. Bonds5

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

(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide (PubChem CID 6531373) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
PubChem CID6531373
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C18H12ClF3N2O2/c1-2-7-24-17(25)11(10-23)8-13-4-6-16(26-13)14-9-12(18(20,21)22)3-5-15(14)19/h2-6,8-9H,1,7H2,(H,24,25)/b11-8+
InChIKeyGDXVOUBRGSJEJM-DHZHZOJOSA-N
XLogP4.83
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 2130660
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3443943
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-prop-2-enylprop-2-enamide
CID 2713727
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylfuran-2-carboxamide
CID 6491179
methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 18863848
2-cyano-3-(5-phenylfuran-2-yl)-N-prop-2-enylprop-2-enamide
CID 4710196
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 18863852
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
N'-[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 6290779

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide (CID 6531373) is (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide?
The InChIKey is GDXVOUBRGSJEJM-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-2-7-24-17(25)11(10-23)8-13-4-6-16(26-13)14-9-12(18(20,21)22)3-5-15(14)19/h2-6,8-9H,1,7H2,(H,24,25)/b11-8+.
What are the key properties of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide?
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide has a molecular weight of 380.75 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 6531373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).