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

C26H31NO5 — CID 11282033

IUPAC2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCC2CCCCC2)C1=O
InChIInChI=1S/C26H31NO5/c28-25(29)18-20-10-4-6-12-22(20)31-17-15-24-26(30)27(16-14-19-8-2-1-3-9-19)21-11-5-7-13-23(21)32-24/h4-7,10-13,19,24H,1-3,8-9,14-18H2,(H,28,29)
InChIKeyNMPMERXETFOOET-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.85
Rot. Bonds9

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

2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 11282033) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID11282033
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCC2CCCCC2)C1=O
InChIInChI=1S/C26H31NO5/c28-25(29)18-20-10-4-6-12-22(20)31-17-15-24-26(30)27(16-14-19-8-2-1-3-9-19)21-11-5-7-13-23(21)32-24/h4-7,10-13,19,24H,1-3,8-9,14-18H2,(H,28,29)
InChIKeyNMPMERXETFOOET-UHFFFAOYSA-N
XLogP4.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
4-Benzoyl-2-phenyl-4H-benzo[1,4]oxazin-3-one
CID 3254714
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
(2-{2-[4-(4-Methoxy-butyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10158648
(2-{2-[4-(6,6-Difluoro-heptyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10161728

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 11282033) is 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCC2CCCCC2)C1=O.
What is the InChIKey of 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is NMPMERXETFOOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c28-25(29)18-20-10-4-6-12-22(20)31-17-15-24-26(30)27(16-14-19-8-2-1-3-9-19)21-11-5-7-13-23(21)32-24/h4-7,10-13,19,24H,1-3,8-9,14-18H2,(H,28,29).
What are the key properties of 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2-cyclohexylethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11282033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).