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

C19H17F2NO6 — CID 8860443

IUPAC(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC(F)F
InChIInChI=1S/C19H17F2NO6/c1-11-4-6-13(10-14(11)22(24)25)15(23)7-5-12-8-16(26-2)18(28-19(20)21)17(9-12)27-3/h4-10,19H,1-3H3/b7-5+
InChIKeyFAMHZOISMKVYSF-FNORWQNLSA-N
MW393.34 g/mol
LogP4.42
Rot. Bonds8

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

(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 8860443) has the molecular formula C19H17F2NO6 and a molecular weight of 393.34 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID8860443
Molecular FormulaC19H17F2NO6
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Name(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC(F)F
InChIInChI=1S/C19H17F2NO6/c1-11-4-6-13(10-14(11)22(24)25)15(23)7-5-12-8-16(26-2)18(28-19(20)21)17(9-12)27-3/h4-10,19H,1-3H3/b7-5+
InChIKeyFAMHZOISMKVYSF-FNORWQNLSA-N
XLogP4.42
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.42
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

(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
(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)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 8860443) is (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FAMHZOISMKVYSF-FNORWQNLSA-N. The full InChI is InChI=1S/C19H17F2NO6/c1-11-4-6-13(10-14(11)22(24)25)15(23)7-5-12-8-16(26-2)18(28-19(20)21)17(9-12)27-3/h4-10,19H,1-3H3/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 393.34 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8860443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).