6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C18H16Cl2O — CID 63399294

IUPAC6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2O/c19-16-9-8-12(11-17(16)20)10-14-6-3-5-13-4-1-2-7-15(13)18(14)21/h1-2,4,7-9,11,14H,3,5-6,10H2
InChIKeyFVFWBSCMKVTNRY-UHFFFAOYSA-N
MW319.23 g/mol
LogP5.37
Rot. Bonds2

About 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 63399294) has the molecular formula C18H16Cl2O and a molecular weight of 319.23 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID63399294
Molecular FormulaC18H16Cl2O
Molecular Weight319.23 g/mol
Exact Mass318.06
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2O/c19-16-9-8-12(11-17(16)20)10-14-6-3-5-13-4-1-2-7-15(13)18(14)21/h1-2,4,7-9,11,14H,3,5-6,10H2
InChIKeyFVFWBSCMKVTNRY-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 63399294) is 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1c2ccccc2CCCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is FVFWBSCMKVTNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O/c19-16-9-8-12(11-17(16)20)10-14-6-3-5-13-4-1-2-7-15(13)18(14)21/h1-2,4,7-9,11,14H,3,5-6,10H2.
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 319.23 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 63399294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).