6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one

C18H16ClNO2 — CID 177408827

IUPAC6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESC=C(C)CC1(c2ccccc2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C18H16ClNO2/c1-12(2)11-18(13-6-4-3-5-7-13)17(21)20-15-10-14(19)8-9-16(15)22-18/h3-10H,1,11H2,2H3,(H,20,21)
InChIKeyMBCDJKYMYOJEGA-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.53
Rot. Bonds3

About 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one

6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one (PubChem CID 177408827) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one
PubChem CID177408827
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESC=C(C)CC1(c2ccccc2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C18H16ClNO2/c1-12(2)11-18(13-6-4-3-5-7-13)17(21)20-15-10-14(19)8-9-16(15)22-18/h3-10H,1,11H2,2H3,(H,20,21)
InChIKeyMBCDJKYMYOJEGA-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one (CID 177408827) is 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one is C=C(C)CC1(c2ccccc2)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MBCDJKYMYOJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-12(2)11-18(13-6-4-3-5-7-13)17(21)20-15-10-14(19)8-9-16(15)22-18/h3-10H,1,11H2,2H3,(H,20,21).
What are the key properties of 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one?
6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one has a molecular weight of 313.78 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 177408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).