3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one

C26H16Cl2O2 — CID 156903205

IUPAC3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one
SMILESCc1ccc2cc3c(=O)oc(-c4cccc(Cl)c4)c(-c4cccc(Cl)c4)c3c-2cc1
InChIInChI=1S/C26H16Cl2O2/c1-15-8-10-16-14-22-24(21(16)11-9-15)23(17-4-2-6-19(27)12-17)25(30-26(22)29)18-5-3-7-20(28)13-18/h2-14H,1H3
InChIKeyOMUQLITZVHBOTI-UHFFFAOYSA-N
MW431.32 g/mol
LogP7.85
Rot. Bonds2

About 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one

3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one (PubChem CID 156903205) has the molecular formula C26H16Cl2O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one.

Molecular Properties

Compound Name3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one
PubChem CID156903205
Molecular FormulaC26H16Cl2O2
Molecular Weight431.32 g/mol
Exact Mass430.05
IUPAC Name3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one
SMILESCc1ccc2cc3c(=O)oc(-c4cccc(Cl)c4)c(-c4cccc(Cl)c4)c3c-2cc1
InChIInChI=1S/C26H16Cl2O2/c1-15-8-10-16-14-22-24(21(16)11-9-15)23(17-4-2-6-19(27)12-17)25(30-26(22)29)18-5-3-7-20(28)13-18/h2-14H,1H3
InChIKeyOMUQLITZVHBOTI-UHFFFAOYSA-N
XLogP7.85
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one?
The IUPAC name of 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one (CID 156903205) is 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one.
What is the SMILES notation for 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one?
The canonical SMILES for 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one is Cc1ccc2cc3c(=O)oc(-c4cccc(Cl)c4)c(-c4cccc(Cl)c4)c3c-2cc1.
What is the InChIKey of 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one?
The InChIKey is OMUQLITZVHBOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2O2/c1-15-8-10-16-14-22-24(21(16)11-9-15)23(17-4-2-6-19(27)12-17)25(30-26(22)29)18-5-3-7-20(28)13-18/h2-14H,1H3.
What are the key properties of 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one?
3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one has a molecular weight of 431.32 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-chlorophenyl)-7-methylazuleno[2,1-c]pyran-1-one is sourced from PubChem (CID 156903205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).