2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid

C24H28N2O6 — CID 69217463

IUPAC2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid
SMILESCCOc1ccccc1CCN(CCCCC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-2-31-21-9-4-3-7-17(21)12-14-26(24(29)30)13-6-5-8-20(27)18-10-11-22-19(15-18)25-23(28)16-32-22/h3-4,7,9-11,15H,2,5-6,8,12-14,16H2,1H3,(H,25,28)(H,29,30)
InChIKeyGZWDCMSVROQDBK-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.99
Rot. Bonds11

About 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid

2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid (PubChem CID 69217463) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid
PubChem CID69217463
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid
SMILESCCOc1ccccc1CCN(CCCCC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-2-31-21-9-4-3-7-17(21)12-14-26(24(29)30)13-6-5-8-20(27)18-10-11-22-19(15-18)25-23(28)16-32-22/h3-4,7,9-11,15H,2,5-6,8,12-14,16H2,1H3,(H,25,28)(H,29,30)
InChIKeyGZWDCMSVROQDBK-UHFFFAOYSA-N
XLogP3.99
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one
CID 142261033
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid
CID 69220606
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-phenylethyl)butanamide
CID 110344950
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethoxyphenyl)acetate
CID 22830641
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid?
The IUPAC name of 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid (CID 69217463) is 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid.
What is the SMILES notation for 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid?
The canonical SMILES for 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid is CCOc1ccccc1CCN(CCCCC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O.
What is the InChIKey of 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid?
The InChIKey is GZWDCMSVROQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-2-31-21-9-4-3-7-17(21)12-14-26(24(29)30)13-6-5-8-20(27)18-10-11-22-19(15-18)25-23(28)16-32-22/h3-4,7,9-11,15H,2,5-6,8,12-14,16H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid?
2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid has a molecular weight of 440.50 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid is sourced from PubChem (CID 69217463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).