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

C17H12ClF2NO5 — CID 6039106

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C17H12ClF2NO5/c1-25-16-8-10(3-7-15(16)26-17(19)20)2-6-14(22)11-4-5-12(18)13(9-11)21(23)24/h2-9,17H,1H3/b6-2+
InChIKeyDQNCCNQDDWUHEZ-QHHAFSJGSA-N
MW383.73 g/mol
LogP4.75
Rot. Bonds7

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

(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 6039106) has the molecular formula C17H12ClF2NO5 and a molecular weight of 383.73 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
PubChem CID6039106
Molecular FormulaC17H12ClF2NO5
Molecular Weight383.73 g/mol
Exact Mass383.04
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C17H12ClF2NO5/c1-25-16-8-10(3-7-15(16)26-17(19)20)2-6-14(22)11-4-5-12(18)13(9-11)21(23)24/h2-9,17H,1H3/b6-2+
InChIKeyDQNCCNQDDWUHEZ-QHHAFSJGSA-N
XLogP4.75
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 6039106) is (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC(F)F.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is DQNCCNQDDWUHEZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H12ClF2NO5/c1-25-16-8-10(3-7-15(16)26-17(19)20)2-6-14(22)11-4-5-12(18)13(9-11)21(23)24/h2-9,17H,1H3/b6-2+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 383.73 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 6039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).