3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C33H35NO10 — CID 10722371

IUPAC3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN3CCOCC3)c2)cc1
InChIInChI=1S/C33H35NO10/c1-37-24-7-5-23(6-8-24)33(36)25(30(32(35)44-33)22-4-9-26-27(19-22)43-20-42-26)16-21-17-28(38-2)31(39-3)29(18-21)41-15-12-34-10-13-40-14-11-34/h4-9,17-19,36H,10-16,20H2,1-3H3
InChIKeyKBZGUXPZOIBUME-UHFFFAOYSA-N
MW605.64 g/mol
LogP3.55
Rot. Bonds11

About 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10722371) has the molecular formula C33H35NO10 and a molecular weight of 605.64 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID10722371
Molecular FormulaC33H35NO10
Molecular Weight605.64 g/mol
Exact Mass605.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN3CCOCC3)c2)cc1
InChIInChI=1S/C33H35NO10/c1-37-24-7-5-23(6-8-24)33(36)25(30(32(35)44-33)22-4-9-26-27(19-22)43-20-42-26)16-21-17-28(38-2)31(39-3)29(18-21)41-15-12-34-10-13-40-14-11-34/h4-9,17-19,36H,10-16,20H2,1-3H3
InChIKeyKBZGUXPZOIBUME-UHFFFAOYSA-N
XLogP3.55
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one with MolForge

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Related Compounds

[4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-5-oxo-3-(3,4,5-trimethoxy-benzyl)-2,5-dihydro-furan-2-yloxycarbonylamino]-acetic acid ethyl ester
CID 9960931
CI 1020
CID 9870830
5-Hydroxy-3-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one
CID 10530409
3-Benzo[1,3]dioxol-5-yl-4-[3-(3-dimethylamino-propoxy)-4,5-dimethoxy-benzyl]-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10555191
5-Hydroxy-3-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-(4-methoxy-3-methyl-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one
CID 10602743
3-Benzo[1,3]dioxol-5-yl-4-[3,4-dimethoxy-5-(3-morpholin-4-yl-propoxy)-benzyl]-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10746431
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-3-methyl-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one
CID 10815823
5-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-pentanoic acid
CID 10555424
{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-acetic acid methyl ester
CID 10578853
4-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-butyric acid methyl ester
CID 10627272
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-triethoxy-benzyl)-5H-furan-2-one
CID 10674176
5-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-pentanoic acid methyl ester
CID 10722385

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10722371) is 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN3CCOCC3)c2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is KBZGUXPZOIBUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO10/c1-37-24-7-5-23(6-8-24)33(36)25(30(32(35)44-33)22-4-9-26-27(19-22)43-20-42-26)16-21-17-28(38-2)31(39-3)29(18-21)41-15-12-34-10-13-40-14-11-34/h4-9,17-19,36H,10-16,20H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 605.64 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).