7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine

C17H18ClNO — CID 81429352

IUPAC7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)c1ccc(C2CNc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C17H18ClNO/c1-11(2)12-3-5-13(6-4-12)17-10-19-15-8-7-14(18)9-16(15)20-17/h3-9,11,17,19H,10H2,1-2H3
InChIKeyZVAIDNBQCRRBSF-UHFFFAOYSA-N
MW287.79 g/mol
LogP5.01
Rot. Bonds2

About 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine

7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81429352) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81429352
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)c1ccc(C2CNc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C17H18ClNO/c1-11(2)12-3-5-13(6-4-12)17-10-19-15-8-7-14(18)9-16(15)20-17/h3-9,11,17,19H,10H2,1-2H3
InChIKeyZVAIDNBQCRRBSF-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.79
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 81429352) is 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)c1ccc(C2CNc3ccc(Cl)cc3O2)cc1.
What is the InChIKey of 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZVAIDNBQCRRBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-11(2)12-3-5-13(6-4-12)17-10-19-15-8-7-14(18)9-16(15)20-17/h3-9,11,17,19H,10H2,1-2H3.
What are the key properties of 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 287.79 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81429352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).