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

C21H10Cl6O — CID 102081639

IUPAC(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H10Cl6O/c22-15-4-1-11(8-18(15)25)7-14(12-2-5-16(23)19(26)9-12)21(28)13-3-6-17(24)20(27)10-13/h1-10H/b14-7+
InChIKeyLRVYZLNTXGJFJS-VGOFMYFVSA-N
MW491.03 g/mol
LogP9.03
Rot. Bonds4

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

(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 102081639) has the molecular formula C21H10Cl6O and a molecular weight of 491.03 g/mol. Its IUPAC name is (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID102081639
Molecular FormulaC21H10Cl6O
Molecular Weight491.03 g/mol
Exact Mass487.89
IUPAC Name(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H10Cl6O/c22-15-4-1-11(8-18(15)25)7-14(12-2-5-16(23)19(26)9-12)21(28)13-3-6-17(24)20(27)10-13/h1-10H/b14-7+
InChIKeyLRVYZLNTXGJFJS-VGOFMYFVSA-N
XLogP9.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 155526067
2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
CID 130167282
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
3-(3,4-dichlorophenyl)-2-methylprop-2-enal
CID 79331938
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
CID 89389823
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
CID 83954049
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
3-(3-chloro-4-hydroxyphenyl)-2-phenylprop-2-enoic acid
CID 76914513
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987

Frequently Asked Questions

What is the IUPAC name of (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one (CID 102081639) is (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is LRVYZLNTXGJFJS-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H10Cl6O/c22-15-4-1-11(8-18(15)25)7-14(12-2-5-16(23)19(26)9-12)21(28)13-3-6-17(24)20(27)10-13/h1-10H/b14-7+.
What are the key properties of (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 491.03 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 102081639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).