(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C29H22Cl2O4S — CID 52943207

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OCc2ccccc2)cc1)S(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl2O4S/c30-25-12-6-23(7-13-25)20-36(33,34)28(29(32)24-10-14-26(31)15-11-24)18-21-8-16-27(17-9-21)35-19-22-4-2-1-3-5-22/h1-18H,19-20H2/b28-18+
InChIKeyDBOHNMUHJVAMET-MTDXEUNCSA-N
MW537.46 g/mol
LogP7.41
Rot. Bonds9

About (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 52943207) has the molecular formula C29H22Cl2O4S and a molecular weight of 537.46 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID52943207
Molecular FormulaC29H22Cl2O4S
Molecular Weight537.46 g/mol
Exact Mass536.06
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OCc2ccccc2)cc1)S(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl2O4S/c30-25-12-6-23(7-13-25)20-36(33,34)28(29(32)24-10-14-26(31)15-11-24)18-21-8-16-27(17-9-21)35-19-22-4-2-1-3-5-22/h1-18H,19-20H2/b28-18+
InChIKeyDBOHNMUHJVAMET-MTDXEUNCSA-N
XLogP7.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 52943207) is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(OCc2ccccc2)cc1)S(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is DBOHNMUHJVAMET-MTDXEUNCSA-N. The full InChI is InChI=1S/C29H22Cl2O4S/c30-25-12-6-23(7-13-25)20-36(33,34)28(29(32)24-10-14-26(31)15-11-24)18-21-8-16-27(17-9-21)35-19-22-4-2-1-3-5-22/h1-18H,19-20H2/b28-18+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 537.46 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52943207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).