N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C20H12ClF3N2O4 — CID 5438171

IUPACN-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12ClF3N2O4/c21-15-4-2-12(20(22,23)24)8-14(15)16-6-3-13(30-16)9-25-26-19(27)11-1-5-17-18(7-11)29-10-28-17/h1-9H,10H2,(H,26,27)/b25-9-
InChIKeyGYJNSEZUPBIFDY-MWYAZZEHSA-N
MW436.77 g/mol
LogP5.11
Rot. Bonds4

About N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5438171) has the molecular formula C20H12ClF3N2O4 and a molecular weight of 436.77 g/mol. Its IUPAC name is N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5438171
Molecular FormulaC20H12ClF3N2O4
Molecular Weight436.77 g/mol
Exact Mass436.04
IUPAC NameN-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12ClF3N2O4/c21-15-4-2-12(20(22,23)24)8-14(15)16-6-3-13(30-16)9-25-26-19(27)11-1-5-17-18(7-11)29-10-28-17/h1-9H,10H2,(H,26,27)/b25-9-
InChIKeyGYJNSEZUPBIFDY-MWYAZZEHSA-N
XLogP5.11
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
(NZ)-N-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydroxylamine
CID 28689333
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4983826
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907884
1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 76572301
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5438171) is N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GYJNSEZUPBIFDY-MWYAZZEHSA-N. The full InChI is InChI=1S/C20H12ClF3N2O4/c21-15-4-2-12(20(22,23)24)8-14(15)16-6-3-13(30-16)9-25-26-19(27)11-1-5-17-18(7-11)29-10-28-17/h1-9H,10H2,(H,26,27)/b25-9-.
What are the key properties of N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.77 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5438171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).