[1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate

C26H32N2O9 — CID 24880183

IUPAC[1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate
SMILESCOc1cc(C(=O)c2c(NCC(OC(N)=O)C(C)(C)C)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C26H32N2O9/c1-26(2,3)18(36-25(27)31)12-28-24-19(14-8-9-15(32-4)21(30)22(14)37-24)20(29)13-10-16(33-5)23(35-7)17(11-13)34-6/h8-11,18,28,30H,12H2,1-7H3,(H2,27,31)
InChIKeyKEMPNVBOCAZGCR-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.33
Rot. Bonds10

About [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate

[1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 24880183) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate
PubChem CID24880183
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name[1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate
SMILESCOc1cc(C(=O)c2c(NCC(OC(N)=O)C(C)(C)C)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C26H32N2O9/c1-26(2,3)18(36-25(27)31)12-28-24-19(14-8-9-15(32-4)21(30)22(14)37-24)20(29)13-10-16(33-5)23(35-7)17(11-13)34-6/h8-11,18,28,30H,12H2,1-7H3,(H2,27,31)
InChIKeyKEMPNVBOCAZGCR-UHFFFAOYSA-N
XLogP4.33
TPSA151.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate (CID 24880183) is [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate is COc1cc(C(=O)c2c(NCC(OC(N)=O)C(C)(C)C)oc3c(O)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate?
The InChIKey is KEMPNVBOCAZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-26(2,3)18(36-25(27)31)12-28-24-19(14-8-9-15(32-4)21(30)22(14)37-24)20(29)13-10-16(33-5)23(35-7)17(11-13)34-6/h8-11,18,28,30H,12H2,1-7H3,(H2,27,31).
What are the key properties of [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate?
[1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 516.55 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 24880183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).