1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one

C19H14Cl4O — CID 141017477

IUPAC1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one
SMILESO=C(CC=Cc1cccc(Cl)c1Cl)CC=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C19H14Cl4O/c20-16-11-3-7-13(18(16)22)5-1-9-15(24)10-2-6-14-8-4-12-17(21)19(14)23/h1-8,11-12H,9-10H2
InChIKeyBDRVPTKWXGLEGC-UHFFFAOYSA-N
MW400.13 g/mol
LogP7.38
Rot. Bonds6

About 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one

1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one (PubChem CID 141017477) has the molecular formula C19H14Cl4O and a molecular weight of 400.13 g/mol. Its IUPAC name is 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one.

Molecular Properties

Compound Name1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one
PubChem CID141017477
Molecular FormulaC19H14Cl4O
Molecular Weight400.13 g/mol
Exact Mass397.98
IUPAC Name1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one
SMILESO=C(CC=Cc1cccc(Cl)c1Cl)CC=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C19H14Cl4O/c20-16-11-3-7-13(18(16)22)5-1-9-15(24)10-2-6-14-8-4-12-17(21)19(14)23/h1-8,11-12H,9-10H2
InChIKeyBDRVPTKWXGLEGC-UHFFFAOYSA-N
XLogP7.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.13
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one?
The IUPAC name of 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one (CID 141017477) is 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one.
What is the SMILES notation for 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one?
The canonical SMILES for 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one is O=C(CC=Cc1cccc(Cl)c1Cl)CC=Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one?
The InChIKey is BDRVPTKWXGLEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4O/c20-16-11-3-7-13(18(16)22)5-1-9-15(24)10-2-6-14-8-4-12-17(21)19(14)23/h1-8,11-12H,9-10H2.
What are the key properties of 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one?
1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one has a molecular weight of 400.13 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one is sourced from PubChem (CID 141017477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).