methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate

C26H16N2O8 — CID 18432341

IUPACmethyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)oc(-c3ccc(-c4nc5cc(C(=O)OC)ccc5c(=O)o4)cc3)nc2c1
InChIInChI=1S/C26H16N2O8/c1-33-23(29)15-7-9-17-19(11-15)27-21(35-25(17)31)13-3-5-14(6-4-13)22-28-20-12-16(24(30)34-2)8-10-18(20)26(32)36-22/h3-12H,1-2H3
InChIKeyZKARXSBHGDCCDB-UHFFFAOYSA-N
MW484.42 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate

methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate (PubChem CID 18432341) has the molecular formula C26H16N2O8 and a molecular weight of 484.42 g/mol. Its IUPAC name is methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate
PubChem CID18432341
Molecular FormulaC26H16N2O8
Molecular Weight484.42 g/mol
Exact Mass484.09
IUPAC Namemethyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)oc(-c3ccc(-c4nc5cc(C(=O)OC)ccc5c(=O)o4)cc3)nc2c1
InChIInChI=1S/C26H16N2O8/c1-33-23(29)15-7-9-17-19(11-15)27-21(35-25(17)31)13-3-5-14(6-4-13)22-28-20-12-16(24(30)34-2)8-10-18(20)26(32)36-22/h3-12H,1-2H3
InChIKeyZKARXSBHGDCCDB-UHFFFAOYSA-N
XLogP3.60
TPSA138.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate?
The IUPAC name of methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate (CID 18432341) is methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate is COC(=O)c1ccc2c(=O)oc(-c3ccc(-c4nc5cc(C(=O)OC)ccc5c(=O)o4)cc3)nc2c1.
What is the InChIKey of methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate?
The InChIKey is ZKARXSBHGDCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O8/c1-33-23(29)15-7-9-17-19(11-15)27-21(35-25(17)31)13-3-5-14(6-4-13)22-28-20-12-16(24(30)34-2)8-10-18(20)26(32)36-22/h3-12H,1-2H3.
What are the key properties of methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate?
methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(7-methoxycarbonyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylate is sourced from PubChem (CID 18432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).