6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one

C14H18ClNO4 — CID 3040324

IUPAC6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one
SMILESCCCC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O
InChIInChI=1S/C14H18ClNO4/c1-2-3-13-14(19)16(7-10(18)8-17)11-6-9(15)4-5-12(11)20-13/h4-6,10,13,17-18H,2-3,7-8H2,1H3
InChIKeyLDWCMLUEVKEVDR-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.59
Rot. Bonds5

About 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one

6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one (PubChem CID 3040324) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one
PubChem CID3040324
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one
SMILESCCCC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O
InChIInChI=1S/C14H18ClNO4/c1-2-3-13-14(19)16(7-10(18)8-17)11-6-9(15)4-5-12(11)20-13/h4-6,10,13,17-18H,2-3,7-8H2,1H3
InChIKeyLDWCMLUEVKEVDR-UHFFFAOYSA-N
XLogP1.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one 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 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one (CID 3040324) is 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one is CCCC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O.
What is the InChIKey of 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one?
The InChIKey is LDWCMLUEVKEVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-3-13-14(19)16(7-10(18)8-17)11-6-9(15)4-5-12(11)20-13/h4-6,10,13,17-18H,2-3,7-8H2,1H3.
What are the key properties of 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one?
6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one has a molecular weight of 299.75 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3040324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).