3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine

C17H18ClNO2 — CID 945743

IUPAC3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine
SMILESCCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIInChI=1S/C17H18ClNO2/c1-2-20-16-7-8-17-14(9-16)11-19(12-21-17)10-13-3-5-15(18)6-4-13/h3-9H,2,10-12H2,1H3
InChIKeyRRQWNGSEMNJXDW-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.09
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine

3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine (PubChem CID 945743) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine
PubChem CID945743
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine
SMILESCCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIInChI=1S/C17H18ClNO2/c1-2-20-16-7-8-17-14(9-16)11-19(12-21-17)10-13-3-5-15(18)6-4-13/h3-9H,2,10-12H2,1H3
InChIKeyRRQWNGSEMNJXDW-UHFFFAOYSA-N
XLogP4.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine (CID 945743) is 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine is CCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
The InChIKey is RRQWNGSEMNJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-20-16-7-8-17-14(9-16)11-19(12-21-17)10-13-3-5-15(18)6-4-13/h3-9H,2,10-12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine has a molecular weight of 303.79 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-ethoxy-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 945743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).