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

C17H12ClF2NO5 — CID 4215893

IUPAC1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=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
InChIKeyDQNCCNQDDWUHEZ-UHFFFAOYSA-N
MW383.73 g/mol
LogP4.75
Rot. Bonds7

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

1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 4215893) has the molecular formula C17H12ClF2NO5 and a molecular weight of 383.73 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
PubChem CID4215893
Molecular FormulaC17H12ClF2NO5
Molecular Weight383.73 g/mol
Exact Mass383.04
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=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
InChIKeyDQNCCNQDDWUHEZ-UHFFFAOYSA-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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Related Compounds

(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 4215893) is 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC(F)F.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is DQNCCNQDDWUHEZ-UHFFFAOYSA-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.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
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 1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 4215893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).