9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one

C32H33NO6 — CID 67474507

IUPAC9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one
SMILESCOc1ccccc1C(OC)c1ccc2oc3cc4c(cc3c2c1)N(C(=O)C1CCC(C)CC1)C(C)OC4=O
InChIInChI=1S/C32H33NO6/c1-18-9-11-20(12-10-18)31(34)33-19(2)38-32(35)25-17-29-24(16-26(25)33)23-15-21(13-14-28(23)39-29)30(37-4)22-7-5-6-8-27(22)36-3/h5-8,13-20,30H,9-12H2,1-4H3
InChIKeyMTQXEQFMUPDRKX-UHFFFAOYSA-N
MW527.62 g/mol
LogP7.01
Rot. Bonds5

About 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one

9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one (PubChem CID 67474507) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one
PubChem CID67474507
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one
SMILESCOc1ccccc1C(OC)c1ccc2oc3cc4c(cc3c2c1)N(C(=O)C1CCC(C)CC1)C(C)OC4=O
InChIInChI=1S/C32H33NO6/c1-18-9-11-20(12-10-18)31(34)33-19(2)38-32(35)25-17-29-24(16-26(25)33)23-15-21(13-14-28(23)39-29)30(37-4)22-7-5-6-8-27(22)36-3/h5-8,13-20,30H,9-12H2,1-4H3
InChIKeyMTQXEQFMUPDRKX-UHFFFAOYSA-N
XLogP7.01
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one?
The IUPAC name of 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one (CID 67474507) is 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one.
What is the SMILES notation for 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one?
The canonical SMILES for 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one is COc1ccccc1C(OC)c1ccc2oc3cc4c(cc3c2c1)N(C(=O)C1CCC(C)CC1)C(C)OC4=O.
What is the InChIKey of 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one?
The InChIKey is MTQXEQFMUPDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-18-9-11-20(12-10-18)31(34)33-19(2)38-32(35)25-17-29-24(16-26(25)33)23-15-21(13-14-28(23)39-29)30(37-4)22-7-5-6-8-27(22)36-3/h5-8,13-20,30H,9-12H2,1-4H3.
What are the key properties of 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one?
9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one has a molecular weight of 527.62 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one is sourced from PubChem (CID 67474507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).