2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

C17H14ClNO4 — CID 3555446

IUPAC2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccccc2N1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO4/c18-13-6-2-1-5-12(13)17(22)19-11(9-16(20)21)10-23-15-8-4-3-7-14(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyUKBQVLNEOLPVSM-UHFFFAOYSA-N
MW331.75 g/mol
LogP3.22
Rot. Bonds3

About 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (PubChem CID 3555446) has the molecular formula C17H14ClNO4 and a molecular weight of 331.75 g/mol. Its IUPAC name is 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
PubChem CID3555446
Molecular FormulaC17H14ClNO4
Molecular Weight331.75 g/mol
Exact Mass331.06
IUPAC Name2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccccc2N1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO4/c18-13-6-2-1-5-12(13)17(22)19-11(9-16(20)21)10-23-15-8-4-3-7-14(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyUKBQVLNEOLPVSM-UHFFFAOYSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (CID 3555446) is 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is O=C(O)CC1COc2ccccc2N1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The InChIKey is UKBQVLNEOLPVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-13-6-2-1-5-12(13)17(22)19-11(9-16(20)21)10-23-15-8-4-3-7-14(15)19/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid has a molecular weight of 331.75 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is sourced from PubChem (CID 3555446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).