6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one

C32H27NO4S — CID 10391979

IUPAC6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one
SMILESCCC(OC)(c1cccc(OCc2ccc3c(-c4ccccc4)c4c(cc3c2)C(=O)OC4)c1)c1nccs1
InChIInChI=1S/C32H27NO4S/c1-3-32(35-2,31-33-14-15-38-31)24-10-7-11-25(18-24)36-19-21-12-13-26-23(16-21)17-27-28(20-37-30(27)34)29(26)22-8-5-4-6-9-22/h4-18H,3,19-20H2,1-2H3
InChIKeyAQKHHTAGALWDII-UHFFFAOYSA-N
MW521.64 g/mol
LogP7.51
Rot. Bonds8

About 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one

6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one (PubChem CID 10391979) has the molecular formula C32H27NO4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one
PubChem CID10391979
Molecular FormulaC32H27NO4S
Molecular Weight521.64 g/mol
Exact Mass521.17
IUPAC Name6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one
SMILESCCC(OC)(c1cccc(OCc2ccc3c(-c4ccccc4)c4c(cc3c2)C(=O)OC4)c1)c1nccs1
InChIInChI=1S/C32H27NO4S/c1-3-32(35-2,31-33-14-15-38-31)24-10-7-11-25(18-24)36-19-21-12-13-26-23(16-21)17-27-28(20-37-30(27)34)29(26)22-8-5-4-6-9-22/h4-18H,3,19-20H2,1-2H3
InChIKeyAQKHHTAGALWDII-UHFFFAOYSA-N
XLogP7.51
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one (CID 10391979) is 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one is CCC(OC)(c1cccc(OCc2ccc3c(-c4ccccc4)c4c(cc3c2)C(=O)OC4)c1)c1nccs1.
What is the InChIKey of 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is AQKHHTAGALWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4S/c1-3-32(35-2,31-33-14-15-38-31)24-10-7-11-25(18-24)36-19-21-12-13-26-23(16-21)17-27-28(20-37-30(27)34)29(26)22-8-5-4-6-9-22/h4-18H,3,19-20H2,1-2H3.
What are the key properties of 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one?
6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 521.64 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-methoxy-1-(1,3-thiazol-2-yl)propyl]phenoxy]methyl]-9-phenyl-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 10391979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).