1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one

C22H14F3NO5 — CID 4845008

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H14F3NO5/c23-16-5-9-17(10-6-16)30-21-12-2-14(13-19(21)26(28)29)1-11-20(27)15-3-7-18(8-4-15)31-22(24)25/h1-13,22H
InChIKeyHNMSPUKYADLJPH-UHFFFAOYSA-N
MW429.35 g/mol
LogP6.02
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one

1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 4845008) has the molecular formula C22H14F3NO5 and a molecular weight of 429.35 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
PubChem CID4845008
Molecular FormulaC22H14F3NO5
Molecular Weight429.35 g/mol
Exact Mass429.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H14F3NO5/c23-16-5-9-17(10-6-16)30-21-12-2-14(13-19(21)26(28)29)1-11-20(27)15-3-7-18(8-4-15)31-22(24)25/h1-13,22H
InChIKeyHNMSPUKYADLJPH-UHFFFAOYSA-N
XLogP6.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 56.02
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-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 75458978
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8862424
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3934228
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one (CID 4845008) is 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is HNMSPUKYADLJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO5/c23-16-5-9-17(10-6-16)30-21-12-2-14(13-19(21)26(28)29)1-11-20(27)15-3-7-18(8-4-15)31-22(24)25/h1-13,22H.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one?
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 429.35 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 4845008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).