(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

C22H15Cl3O2 — CID 6063365

IUPAC(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C22H15Cl3O2/c23-19-11-10-18(21(24)22(19)25)20(26)12-9-15-7-4-8-17(13-15)27-14-16-5-2-1-3-6-16/h1-13H,14H2/b12-9+
InChIKeyYNDDVURJOTWQSH-FMIVXFBMSA-N
MW417.72 g/mol
LogP7.12
Rot. Bonds6

About (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (PubChem CID 6063365) has the molecular formula C22H15Cl3O2 and a molecular weight of 417.72 g/mol. Its IUPAC name is (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
PubChem CID6063365
Molecular FormulaC22H15Cl3O2
Molecular Weight417.72 g/mol
Exact Mass416.01
IUPAC Name(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C22H15Cl3O2/c23-19-11-10-18(21(24)22(19)25)20(26)12-9-15-7-4-8-17(13-15)27-14-16-5-2-1-3-6-16/h1-13H,14H2/b12-9+
InChIKeyYNDDVURJOTWQSH-FMIVXFBMSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (CID 6063365) is (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The InChIKey is YNDDVURJOTWQSH-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H15Cl3O2/c23-19-11-10-18(21(24)22(19)25)20(26)12-9-15-7-4-8-17(13-15)27-14-16-5-2-1-3-6-16/h1-13H,14H2/b12-9+.
What are the key properties of (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one has a molecular weight of 417.72 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6063365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).