(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one

C19H18Cl2O2 — CID 19569184

IUPAC(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCC(C)COc1cccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H18Cl2O2/c1-13(2)12-23-16-5-3-4-14(10-16)6-9-19(22)15-7-8-17(20)18(21)11-15/h3-11,13H,12H2,1-2H3/b9-6+
InChIKeySKCUOWPPGDWBHQ-RMKNXTFCSA-N
MW349.26 g/mol
LogP5.92
Rot. Bonds6

About (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 19569184) has the molecular formula C19H18Cl2O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
PubChem CID19569184
Molecular FormulaC19H18Cl2O2
Molecular Weight349.26 g/mol
Exact Mass348.07
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCC(C)COc1cccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H18Cl2O2/c1-13(2)12-23-16-5-3-4-14(10-16)6-9-19(22)15-7-8-17(20)18(21)11-15/h3-11,13H,12H2,1-2H3/b9-6+
InChIKeySKCUOWPPGDWBHQ-RMKNXTFCSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19565627
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685556
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
N-[3-[(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]phenyl]acetamide
CID 8858895

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 19569184) is (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one is CC(C)COc1cccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is SKCUOWPPGDWBHQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18Cl2O2/c1-13(2)12-23-16-5-3-4-14(10-16)6-9-19(22)15-7-8-17(20)18(21)11-15/h3-11,13H,12H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 349.26 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19569184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).