2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

C20H21NO6 — CID 11187864

IUPAC2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCO)C1=O
InChIInChI=1S/C20H21NO6/c22-11-10-21-15-6-2-4-8-17(15)27-18(20(21)25)9-12-26-16-7-3-1-5-14(16)13-19(23)24/h1-8,18,22H,9-13H2,(H,23,24)
InChIKeyINUCEESJUQNNMX-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.87
Rot. Bonds8

About 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 11187864) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID11187864
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCO)C1=O
InChIInChI=1S/C20H21NO6/c22-11-10-21-15-6-2-4-8-17(15)27-18(20(21)25)9-12-26-16-7-3-1-5-14(16)13-19(23)24/h1-8,18,22H,9-13H2,(H,23,24)
InChIKeyINUCEESJUQNNMX-UHFFFAOYSA-N
XLogP1.87
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 11187864) is 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCO)C1=O.
What is the InChIKey of 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is INUCEESJUQNNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c22-11-10-21-15-6-2-4-8-17(15)27-18(20(21)25)9-12-26-16-7-3-1-5-14(16)13-19(23)24/h1-8,18,22H,9-13H2,(H,23,24).
What are the key properties of 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11187864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).