(E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one

C12H8Cl2O2 — CID 102248185

IUPAC(E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/Cl)c1cccc(C(=O)/C=C/Cl)c1
InChIInChI=1S/C12H8Cl2O2/c13-6-4-11(15)9-2-1-3-10(8-9)12(16)5-7-14/h1-8H/b6-4+,7-5+
InChIKeyQYTSTXKJXDCGMN-YDFGWWAZSA-N
MW255.10 g/mol
LogP3.56
Rot. Bonds4

About (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one

(E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 102248185) has the molecular formula C12H8Cl2O2 and a molecular weight of 255.10 g/mol. Its IUPAC name is (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one
PubChem CID102248185
Molecular FormulaC12H8Cl2O2
Molecular Weight255.10 g/mol
Exact Mass253.99
IUPAC Name(E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/Cl)c1cccc(C(=O)/C=C/Cl)c1
InChIInChI=1S/C12H8Cl2O2/c13-6-4-11(15)9-2-1-3-10(8-9)12(16)5-7-14/h1-8H/b6-4+,7-5+
InChIKeyQYTSTXKJXDCGMN-YDFGWWAZSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one (CID 102248185) is (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one is O=C(/C=C/Cl)c1cccc(C(=O)/C=C/Cl)c1.
What is the InChIKey of (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one?
The InChIKey is QYTSTXKJXDCGMN-YDFGWWAZSA-N. The full InChI is InChI=1S/C12H8Cl2O2/c13-6-4-11(15)9-2-1-3-10(8-9)12(16)5-7-14/h1-8H/b6-4+,7-5+.
What are the key properties of (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one?
(E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 255.10 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-1-[3-[(E)-3-chloroprop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 102248185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).