3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid

C17H14ClNO6 — CID 67489585

IUPAC3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid
SMILESCN1CCOc2c(ccc(Oc3cc(O)cc(C(=O)O)c3)c2Cl)C1=O
InChIInChI=1S/C17H14ClNO6/c1-19-4-5-24-15-12(16(19)21)2-3-13(14(15)18)25-11-7-9(17(22)23)6-10(20)8-11/h2-3,6-8,20H,4-5H2,1H3,(H,22,23)
InChIKeyYULAKNAYDWOJOG-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.00
Rot. Bonds3

About 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid

3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid (PubChem CID 67489585) has the molecular formula C17H14ClNO6 and a molecular weight of 363.75 g/mol. Its IUPAC name is 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid
PubChem CID67489585
Molecular FormulaC17H14ClNO6
Molecular Weight363.75 g/mol
Exact Mass363.05
IUPAC Name3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid
SMILESCN1CCOc2c(ccc(Oc3cc(O)cc(C(=O)O)c3)c2Cl)C1=O
InChIInChI=1S/C17H14ClNO6/c1-19-4-5-24-15-12(16(19)21)2-3-13(14(15)18)25-11-7-9(17(22)23)6-10(20)8-11/h2-3,6-8,20H,4-5H2,1H3,(H,22,23)
InChIKeyYULAKNAYDWOJOG-UHFFFAOYSA-N
XLogP3.00
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid?
The IUPAC name of 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid (CID 67489585) is 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid is CN1CCOc2c(ccc(Oc3cc(O)cc(C(=O)O)c3)c2Cl)C1=O.
What is the InChIKey of 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid?
The InChIKey is YULAKNAYDWOJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6/c1-19-4-5-24-15-12(16(19)21)2-3-13(14(15)18)25-11-7-9(17(22)23)6-10(20)8-11/h2-3,6-8,20H,4-5H2,1H3,(H,22,23).
What are the key properties of 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid?
3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid has a molecular weight of 363.75 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-hydroxybenzoic acid is sourced from PubChem (CID 67489585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).