4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

C16H11Cl2NO5 — CID 11689183

IUPAC4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C16H11Cl2NO5/c17-10-5-9(6-11(18)14(10)20)15(21)19-3-4-24-13-2-1-8(16(22)23)7-12(13)19/h1-2,5-7,20H,3-4H2,(H,22,23)
InChIKeyYDKKVYAFGUQVKF-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.44
Rot. Bonds2

About 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (PubChem CID 11689183) has the molecular formula C16H11Cl2NO5 and a molecular weight of 368.17 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
PubChem CID11689183
Molecular FormulaC16H11Cl2NO5
Molecular Weight368.17 g/mol
Exact Mass367.00
IUPAC Name4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C16H11Cl2NO5/c17-10-5-9(6-11(18)14(10)20)15(21)19-3-4-24-13-2-1-8(16(22)23)7-12(13)19/h1-2,5-7,20H,3-4H2,(H,22,23)
InChIKeyYDKKVYAFGUQVKF-UHFFFAOYSA-N
XLogP3.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (CID 11689183) is 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.
What is the InChIKey of 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is YDKKVYAFGUQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO5/c17-10-5-9(6-11(18)14(10)20)15(21)19-3-4-24-13-2-1-8(16(22)23)7-12(13)19/h1-2,5-7,20H,3-4H2,(H,22,23).
What are the key properties of 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 368.17 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 11689183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).