(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

C15H9ClFNO3 — CID 8832942

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9ClFNO3/c16-13-2-1-3-14(17)12(13)8-9-15(19)10-4-6-11(7-5-10)18(20)21/h1-9H/b9-8+
InChIKeyMHUCJKXSNDJVNM-CMDGGOBGSA-N
MW305.69 g/mol
LogP4.28
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 8832942) has the molecular formula C15H9ClFNO3 and a molecular weight of 305.69 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID8832942
Molecular FormulaC15H9ClFNO3
Molecular Weight305.69 g/mol
Exact Mass305.03
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9ClFNO3/c16-13-2-1-3-14(17)12(13)8-9-15(19)10-4-6-11(7-5-10)18(20)21/h1-9H/b9-8+
InChIKeyMHUCJKXSNDJVNM-CMDGGOBGSA-N
XLogP4.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 8832942) is (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is MHUCJKXSNDJVNM-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H9ClFNO3/c16-13-2-1-3-14(17)12(13)8-9-15(19)10-4-6-11(7-5-10)18(20)21/h1-9H/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 305.69 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8832942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).