(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one

C18H14ClF2NO6 — CID 8854674

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC(F)F
InChIInChI=1S/C18H14ClF2NO6/c1-26-15-7-10(8-16(27-2)17(15)28-18(20)21)3-6-14(23)11-4-5-12(19)13(9-11)22(24)25/h3-9,18H,1-2H3/b6-3+
InChIKeyTVFDJSWYAOXTHZ-ZZXKWVIFSA-N
MW413.76 g/mol
LogP4.76
Rot. Bonds8

About (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one

(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 8854674) has the molecular formula C18H14ClF2NO6 and a molecular weight of 413.76 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
PubChem CID8854674
Molecular FormulaC18H14ClF2NO6
Molecular Weight413.76 g/mol
Exact Mass413.05
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC(F)F
InChIInChI=1S/C18H14ClF2NO6/c1-26-15-7-10(8-16(27-2)17(15)28-18(20)21)3-6-14(23)11-4-5-12(19)13(9-11)22(24)25/h3-9,18H,1-2H3/b6-3+
InChIKeyTVFDJSWYAOXTHZ-ZZXKWVIFSA-N
XLogP4.76
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 154182907
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one (CID 8854674) is (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC(F)F.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is TVFDJSWYAOXTHZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14ClF2NO6/c1-26-15-7-10(8-16(27-2)17(15)28-18(20)21)3-6-14(23)11-4-5-12(19)13(9-11)22(24)25/h3-9,18H,1-2H3/b6-3+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 413.76 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 8854674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).