2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C24H25NO8 — CID 127043612

IUPAC2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(COC3=O)N(CCCO)c3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-28-19-7-13(8-20(29-2)23(19)30-3)21-14-9-17-18(33-12-32-17)10-15(14)25(5-4-6-26)16-11-31-24(27)22(16)21/h7-10,21,26H,4-6,11-12H2,1-3H3
InChIKeyZKKFKGCSGMRPFH-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.59
Rot. Bonds7

About 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (PubChem CID 127043612) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID127043612
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(COC3=O)N(CCCO)c3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-28-19-7-13(8-20(29-2)23(19)30-3)21-14-9-17-18(33-12-32-17)10-15(14)25(5-4-6-26)16-11-31-24(27)22(16)21/h7-10,21,26H,4-6,11-12H2,1-3H3
InChIKeyZKKFKGCSGMRPFH-UHFFFAOYSA-N
XLogP2.59
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The IUPAC name of 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (CID 127043612) is 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The canonical SMILES for 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is COc1cc(C2C3=C(COC3=O)N(CCCO)c3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The InChIKey is ZKKFKGCSGMRPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-28-19-7-13(8-20(29-2)23(19)30-3)21-14-9-17-18(33-12-32-17)10-15(14)25(5-4-6-26)16-11-31-24(27)22(16)21/h7-10,21,26H,4-6,11-12H2,1-3H3.
What are the key properties of 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one has a molecular weight of 455.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is sourced from PubChem (CID 127043612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).