2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide

C27H26N2O5 — CID 46034729

IUPAC2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)Nc2ccccc2)C(=O)CO3)c1C
InChIInChI=1S/C27H26N2O5/c1-17-8-7-11-24(18(17)2)33-15-23(30)20-12-13-25-22(14-20)29(26(31)16-34-25)19(3)27(32)28-21-9-5-4-6-10-21/h4-14,19H,15-16H2,1-3H3,(H,28,32)
InChIKeyQZLMXXAINYNCOC-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.32
Rot. Bonds7

About 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide

2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide (PubChem CID 46034729) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide
PubChem CID46034729
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)Nc2ccccc2)C(=O)CO3)c1C
InChIInChI=1S/C27H26N2O5/c1-17-8-7-11-24(18(17)2)33-15-23(30)20-12-13-25-22(14-20)29(26(31)16-34-25)19(3)27(32)28-21-9-5-4-6-10-21/h4-14,19H,15-16H2,1-3H3,(H,28,32)
InChIKeyQZLMXXAINYNCOC-UHFFFAOYSA-N
XLogP4.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-9977
CID 118599727
AZ-10419369 C-11
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[N-methyl-3H(3)]AZ-10419369
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CID 135567452
6-(3-(4-(Chroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069016
6-(4-(4-(Chroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069181
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
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CID 2151930
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 3222914
2,2-Dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid isopropylamide
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[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide?
The IUPAC name of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide (CID 46034729) is 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide?
The canonical SMILES for 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide is Cc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)Nc2ccccc2)C(=O)CO3)c1C.
What is the InChIKey of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide?
The InChIKey is QZLMXXAINYNCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17-8-7-11-24(18(17)2)33-15-23(30)20-12-13-25-22(14-20)29(26(31)16-34-25)19(3)27(32)28-21-9-5-4-6-10-21/h4-14,19H,15-16H2,1-3H3,(H,28,32).
What are the key properties of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide?
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide has a molecular weight of 458.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 46034729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).