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

C23H27NO6 — CID 10158648

IUPAC2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCOCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C23H27NO6/c1-28-14-7-6-13-24-18-9-3-5-11-20(18)30-21(23(24)27)12-15-29-19-10-4-2-8-17(19)16-22(25)26/h2-5,8-11,21H,6-7,12-16H2,1H3,(H,25,26)
InChIKeyUGULVSDUMPYMFK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.30
Rot. Bonds11

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

2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 10158648) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID10158648
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCOCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C23H27NO6/c1-28-14-7-6-13-24-18-9-3-5-11-20(18)30-21(23(24)27)12-15-29-19-10-4-2-8-17(19)16-22(25)26/h2-5,8-11,21H,6-7,12-16H2,1H3,(H,25,26)
InChIKeyUGULVSDUMPYMFK-UHFFFAOYSA-N
XLogP3.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-YL)ethoxy]phenyl}propanoic acid
CID 447458
Ragaglitazar
CID 128814
4-(3-carboxypropyl)-8-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11455387
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(o-tolyloxy)ethanone
CID 724133
2-Methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl (2-methoxyphenyl)acetate
CID 4783124
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
[4-(2-methoxyphenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 659991
(2-{2-[4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 9910503
{2-[2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 9931437
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 10112293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 10158648) is 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is COCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is UGULVSDUMPYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-28-14-7-6-13-24-18-9-3-5-11-20(18)30-21(23(24)27)12-15-29-19-10-4-2-8-17(19)16-22(25)26/h2-5,8-11,21H,6-7,12-16H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 413.47 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-methoxybutyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 10158648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).