methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate

C30H27FO8S — CID 23539328

IUPACmethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C30H27FO8S/c1-35-26-17-23(20-10-13-22(14-11-20)39-40(4,33)34)29(36-2)28(30(32)37-3)27(26)21-12-15-25(24(31)16-21)38-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3
InChIKeyNQODRCPSCLKYRW-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.88
Rot. Bonds10

About methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate

methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (PubChem CID 23539328) has the molecular formula C30H27FO8S and a molecular weight of 566.60 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
PubChem CID23539328
Molecular FormulaC30H27FO8S
Molecular Weight566.60 g/mol
Exact Mass566.14
IUPAC Namemethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C30H27FO8S/c1-35-26-17-23(20-10-13-22(14-11-20)39-40(4,33)34)29(36-2)28(30(32)37-3)27(26)21-12-15-25(24(31)16-21)38-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3
InChIKeyNQODRCPSCLKYRW-UHFFFAOYSA-N
XLogP5.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[2-[(2-Methylpropan-2-Yl)oxycarbonyl]-3-Oxidanyl-4-(Trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic Acid
CID 11555148
2-(2-Fluorophenyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 118735489
2-(3-Fluorophenyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 118735490
2-(4-Fluorophenyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 118735516
3-Methoxy-4-(2-methoxy-3-methoxycarbonyl-1-naphthalenyl)-2-naphthalenecarboxylic acid methyl ester
CID 1204410
2-[3-[4-[[3-Hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119337
3-Methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
CID 10043712
Methyl 2,2-dimethyl-6-phenylmethoxybenzo[h]chromene-5-carboxylate
CID 10643132
Mollugin methyl ether
CID 10780402
Ethyl 4-acetyloxy-1-methoxy-3-pentylnaphthalene-2-carboxylate
CID 13635821
Diphenyl carbomethoxy acetoxy naphthopyran
CID 15332725
Ethyl 4-acetyloxy-1-methoxy-3-phenylnaphthalene-2-carboxylate
CID 13635820

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The IUPAC name of methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (CID 23539328) is methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.
What is the SMILES notation for methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The canonical SMILES for methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is COC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The InChIKey is NQODRCPSCLKYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FO8S/c1-35-26-17-23(20-10-13-22(14-11-20)39-40(4,33)34)29(36-2)28(30(32)37-3)27(26)21-12-15-25(24(31)16-21)38-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3.
What are the key properties of methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate has a molecular weight of 566.60 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is sourced from PubChem (CID 23539328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).