(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one

C17H10Cl4O — CID 67600792

IUPAC(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H10Cl4O/c18-13-5-11(6-14(19)9-13)1-3-17(22)4-2-12-7-15(20)10-16(21)8-12/h1-10H/b3-1+,4-2+
InChIKeyLAIINKPYUYMBSM-ZPUQHVIOSA-N
MW372.08 g/mol
LogP6.60
Rot. Bonds4

About (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one (PubChem CID 67600792) has the molecular formula C17H10Cl4O and a molecular weight of 372.08 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
PubChem CID67600792
Molecular FormulaC17H10Cl4O
Molecular Weight372.08 g/mol
Exact Mass369.95
IUPAC Name(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H10Cl4O/c18-13-5-11(6-14(19)9-13)1-3-17(22)4-2-12-7-15(20)10-16(21)8-12/h1-10H/b3-1+,4-2+
InChIKeyLAIINKPYUYMBSM-ZPUQHVIOSA-N
XLogP6.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.08
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(Z)-3-(3,5-dichlorophenyl)prop-2-enamide
CID 170876496
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
CID 103200139
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
3-(3-amino-5-chlorophenyl)prop-2-enamide
CID 169481525
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
CID 57399349
(E)-3-(3,5-dichlorophenyl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79675580

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one (CID 67600792) is (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one is O=C(/C=C/c1cc(Cl)cc(Cl)c1)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one?
The InChIKey is LAIINKPYUYMBSM-ZPUQHVIOSA-N. The full InChI is InChI=1S/C17H10Cl4O/c18-13-5-11(6-14(19)9-13)1-3-17(22)4-2-12-7-15(20)10-16(21)8-12/h1-10H/b3-1+,4-2+.
What are the key properties of (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one has a molecular weight of 372.08 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 67600792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).