6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C16H13Cl2NO3 — CID 19780175

IUPAC6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2c1OCCN2Cc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c17-11-3-1-2-10(6-11)9-19-4-5-22-15-13(16(20)21)7-12(18)8-14(15)19/h1-3,6-8H,4-5,9H2,(H,20,21)
InChIKeyDHTKAHJSMKLTQZ-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.09
Rot. Bonds3

About 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 19780175) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID19780175
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2c1OCCN2Cc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c17-11-3-1-2-10(6-11)9-19-4-5-22-15-13(16(20)21)7-12(18)8-14(15)19/h1-3,6-8H,4-5,9H2,(H,20,21)
InChIKeyDHTKAHJSMKLTQZ-UHFFFAOYSA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 19780175) is 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cc(Cl)cc2c1OCCN2Cc1cccc(Cl)c1.
What is the InChIKey of 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is DHTKAHJSMKLTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-11-3-1-2-10(6-11)9-19-4-5-22-15-13(16(20)21)7-12(18)8-14(15)19/h1-3,6-8H,4-5,9H2,(H,20,21).
What are the key properties of 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 338.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 19780175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).