(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

C16H12Cl2O — CID 138963100

IUPAC(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C16H12Cl2O/c1-11-2-5-13(6-3-11)16(19)7-4-12-8-14(17)10-15(18)9-12/h2-10H,1H3/b7-4+
InChIKeyWCNXXNSJWMGKBU-QPJJXVBHSA-N
MW291.18 g/mol
LogP5.20
Rot. Bonds3

About (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 138963100) has the molecular formula C16H12Cl2O and a molecular weight of 291.18 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID138963100
Molecular FormulaC16H12Cl2O
Molecular Weight291.18 g/mol
Exact Mass290.03
IUPAC Name(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C16H12Cl2O/c1-11-2-5-13(6-3-11)16(19)7-4-12-8-14(17)10-15(18)9-12/h2-10H,1H3/b7-4+
InChIKeyWCNXXNSJWMGKBU-QPJJXVBHSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.18
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
CID 91586373
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
CID 19883685
(E)-1-(4-cyclohexylphenyl)-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 23508869
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
CID 54587554
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 138963100) is (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is WCNXXNSJWMGKBU-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12Cl2O/c1-11-2-5-13(6-3-11)16(19)7-4-12-8-14(17)10-15(18)9-12/h2-10H,1H3/b7-4+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 291.18 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 138963100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).