bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate

C38H24N2O10 — CID 3098427

IUPACbis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate
SMILESCOc1cc(-c2nc3ccccc3c(=O)o2)ccc1OC(=O)c1ccc(C(=O)Oc2ccc(-c3nc4ccccc4c(=O)o3)cc2OC)cc1
InChIInChI=1S/C38H24N2O10/c1-45-31-19-23(33-39-27-9-5-3-7-25(27)37(43)49-33)15-17-29(31)47-35(41)21-11-13-22(14-12-21)36(42)48-30-18-16-24(20-32(30)46-2)34-40-28-10-6-4-8-26(28)38(44)50-34/h3-20H,1-2H3
InChIKeyHWUXAWWTCVFQOR-UHFFFAOYSA-N
MW668.61 g/mol
LogP6.48
Rot. Bonds8

About bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate

bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate (PubChem CID 3098427) has the molecular formula C38H24N2O10 and a molecular weight of 668.61 g/mol. Its IUPAC name is bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate
PubChem CID3098427
Molecular FormulaC38H24N2O10
Molecular Weight668.61 g/mol
Exact Mass668.14
IUPAC Namebis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate
SMILESCOc1cc(-c2nc3ccccc3c(=O)o2)ccc1OC(=O)c1ccc(C(=O)Oc2ccc(-c3nc4ccccc4c(=O)o3)cc2OC)cc1
InChIInChI=1S/C38H24N2O10/c1-45-31-19-23(33-39-27-9-5-3-7-25(27)37(43)49-33)15-17-29(31)47-35(41)21-11-13-22(14-12-21)36(42)48-30-18-16-24(20-32(30)46-2)34-40-28-10-6-4-8-26(28)38(44)50-34/h3-20H,1-2H3
InChIKeyHWUXAWWTCVFQOR-UHFFFAOYSA-N
XLogP6.48
TPSA157.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate
CID 118509597
[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate
CID 752385
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 90300340
CID 68568728
CID 68568728
2-methoxy-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 2996600
[2-[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-7-methyl-4-oxo-3,1-benzoxazin-6-yl] 3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[7-methyl-2-[3-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-4-oxo-3,1-benzoxazin-6-yl] 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[2-methyl-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 158460139
2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1036863
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977
3-methoxy-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17359640
2-(2,4-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1366000

Frequently Asked Questions

What is the IUPAC name of bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate (CID 3098427) is bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate is COc1cc(-c2nc3ccccc3c(=O)o2)ccc1OC(=O)c1ccc(C(=O)Oc2ccc(-c3nc4ccccc4c(=O)o3)cc2OC)cc1.
What is the InChIKey of bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is HWUXAWWTCVFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O10/c1-45-31-19-23(33-39-27-9-5-3-7-25(27)37(43)49-33)15-17-29(31)47-35(41)21-11-13-22(14-12-21)36(42)48-30-18-16-24(20-32(30)46-2)34-40-28-10-6-4-8-26(28)38(44)50-34/h3-20H,1-2H3.
What are the key properties of bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate?
bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 668.61 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 3098427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).