benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C27H26N2O6 — CID 3222942

IUPACbenzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)OCc2ccccc2)C(=O)C(C)(C)O3)c1
InChIInChI=1S/C27H26N2O6/c1-27(2)26(32)29(16-24(30)34-17-18-8-5-4-6-9-18)22-14-19(12-13-23(22)35-27)25(31)28-20-10-7-11-21(15-20)33-3/h4-15H,16-17H2,1-3H3,(H,28,31)
InChIKeyZTFWCNAVUSHUPB-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.19
Rot. Bonds7

About benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 3222942) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID3222942
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Namebenzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)OCc2ccccc2)C(=O)C(C)(C)O3)c1
InChIInChI=1S/C27H26N2O6/c1-27(2)26(32)29(16-24(30)34-17-18-8-5-4-6-9-18)22-14-19(12-13-23(22)35-27)25(31)28-20-10-7-11-21(15-20)33-3/h4-15H,16-17H2,1-3H3,(H,28,31)
InChIKeyZTFWCNAVUSHUPB-UHFFFAOYSA-N
XLogP4.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 3222942) is benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)OCc2ccccc2)C(=O)C(C)(C)O3)c1.
What is the InChIKey of benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is ZTFWCNAVUSHUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-27(2)26(32)29(16-24(30)34-17-18-8-5-4-6-9-18)22-14-19(12-13-23(22)35-27)25(31)28-20-10-7-11-21(15-20)33-3/h4-15H,16-17H2,1-3H3,(H,28,31).
What are the key properties of benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 474.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 3222942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).