(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one

C18H14Cl2O — CID 92909334

IUPAC(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C\c1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1
InChIInChI=1S/C18H14Cl2O/c19-18(20)12-16(18)14-9-6-13(7-10-14)8-11-17(21)15-4-2-1-3-5-15/h1-11,16H,12H2/b11-8-/t16-/m0/s1
InChIKeySZULUGHAPLIYLO-CLOOOTJHSA-N
MW317.22 g/mol
LogP5.24
Rot. Bonds4

About (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one

(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 92909334) has the molecular formula C18H14Cl2O and a molecular weight of 317.22 g/mol. Its IUPAC name is (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one
PubChem CID92909334
Molecular FormulaC18H14Cl2O
Molecular Weight317.22 g/mol
Exact Mass316.04
IUPAC Name(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C\c1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1
InChIInChI=1S/C18H14Cl2O/c19-18(20)12-16(18)14-9-6-13(7-10-14)8-11-17(21)15-4-2-1-3-5-15/h1-11,16H,12H2/b11-8-/t16-/m0/s1
InChIKeySZULUGHAPLIYLO-CLOOOTJHSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene
CID 158978900

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one (CID 92909334) is (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C\c1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is SZULUGHAPLIYLO-CLOOOTJHSA-N. The full InChI is InChI=1S/C18H14Cl2O/c19-18(20)12-16(18)14-9-6-13(7-10-14)8-11-17(21)15-4-2-1-3-5-15/h1-11,16H,12H2/b11-8-/t16-/m0/s1.
What are the key properties of (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one?
(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 317.22 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 92909334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).