3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid

C16H14ClNO3 — CID 117219287

IUPAC3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCOc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H14ClNO3/c17-13-9-11(16(19)20)5-6-12(13)10-18-7-8-21-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyPXKRYWVCFYWKTO-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.44
Rot. Bonds3

About 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid

3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid (PubChem CID 117219287) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid
PubChem CID117219287
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCOc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H14ClNO3/c17-13-9-11(16(19)20)5-6-12(13)10-18-7-8-21-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyPXKRYWVCFYWKTO-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid (CID 117219287) is 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCOc3ccccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid?
The InChIKey is PXKRYWVCFYWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-9-11(16(19)20)5-6-12(13)10-18-7-8-21-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid?
3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 117219287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).