3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine

C24H19ClO — CID 3815652

IUPAC3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine
SMILESC=C1C(Cl)=C(c2ccc(C)cc2)Oc2ccccc2C1c1ccccc1
InChIInChI=1S/C24H19ClO/c1-16-12-14-19(15-13-16)24-23(25)17(2)22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)26-24/h3-15,22H,2H2,1H3
InChIKeySKPUDFCLRLREET-UHFFFAOYSA-N
MW358.87 g/mol
LogP6.68
Rot. Bonds2

About 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine

3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine (PubChem CID 3815652) has the molecular formula C24H19ClO and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine.

Molecular Properties

Compound Name3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine
PubChem CID3815652
Molecular FormulaC24H19ClO
Molecular Weight358.87 g/mol
Exact Mass358.11
IUPAC Name3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine
SMILESC=C1C(Cl)=C(c2ccc(C)cc2)Oc2ccccc2C1c1ccccc1
InChIInChI=1S/C24H19ClO/c1-16-12-14-19(15-13-16)24-23(25)17(2)22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)26-24/h3-15,22H,2H2,1H3
InChIKeySKPUDFCLRLREET-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine?
The IUPAC name of 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine (CID 3815652) is 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine.
What is the SMILES notation for 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine?
The canonical SMILES for 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine is C=C1C(Cl)=C(c2ccc(C)cc2)Oc2ccccc2C1c1ccccc1.
What is the InChIKey of 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine?
The InChIKey is SKPUDFCLRLREET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO/c1-16-12-14-19(15-13-16)24-23(25)17(2)22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)26-24/h3-15,22H,2H2,1H3.
What are the key properties of 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine?
3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine has a molecular weight of 358.87 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine is sourced from PubChem (CID 3815652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).