[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C30H36O10S2 — CID 89362103

IUPAC[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCCCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OCC3CC3)c2OS(C)(=O)=O)cc1OC
InChIInChI=1S/C30H36O10S2/c1-6-7-16-37-25-15-12-22(17-26(25)35-2)28-27(36-3)18-24(21-10-13-23(14-11-21)39-41(4,31)32)29(38-19-20-8-9-20)30(28)40-42(5,33)34/h10-15,17-18,20H,6-9,16,19H2,1-5H3
InChIKeyOLAYDSKWUXGEND-UHFFFAOYSA-N
MW620.74 g/mol
LogP5.68
Rot. Bonds15

About [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 89362103) has the molecular formula C30H36O10S2 and a molecular weight of 620.74 g/mol. Its IUPAC name is [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID89362103
Molecular FormulaC30H36O10S2
Molecular Weight620.74 g/mol
Exact Mass620.17
IUPAC Name[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCCCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OCC3CC3)c2OS(C)(=O)=O)cc1OC
InChIInChI=1S/C30H36O10S2/c1-6-7-16-37-25-15-12-22(17-26(25)35-2)28-27(36-3)18-24(21-10-13-23(14-11-21)39-41(4,31)32)29(38-19-20-8-9-20)30(28)40-42(5,33)34/h10-15,17-18,20H,6-9,16,19H2,1-5H3
InChIKeyOLAYDSKWUXGEND-UHFFFAOYSA-N
XLogP5.68
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 21049236
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 21049199
[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538675
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
CID 21049212
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 89362103) is [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is CCCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OCC3CC3)c2OS(C)(=O)=O)cc1OC.
What is the InChIKey of [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is OLAYDSKWUXGEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O10S2/c1-6-7-16-37-25-15-12-22(17-26(25)35-2)28-27(36-3)18-24(21-10-13-23(14-11-21)39-41(4,31)32)29(38-19-20-8-9-20)30(28)40-42(5,33)34/h10-15,17-18,20H,6-9,16,19H2,1-5H3.
What are the key properties of [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 620.74 g/mol, XLogP of 5.68, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 89362103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).