benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate

C33H32O9S — CID 170025917

IUPACbenzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate
SMILESC=C(OC)C1CC(OCCOc2cc(S(C)(=O)=O)ccc2-c2cc(=O)c3cccc(C(=O)OCc4ccccc4)c3o2)C1
InChIInChI=1S/C33H32O9S/c1-21(38-2)23-16-24(17-23)39-14-15-40-30-18-25(43(3,36)37)12-13-27(30)31-19-29(34)26-10-7-11-28(32(26)42-31)33(35)41-20-22-8-5-4-6-9-22/h4-13,18-19,23-24H,1,14-17,20H2,2-3H3
InChIKeyZMYGYTIAZZQGFV-UHFFFAOYSA-N
MW604.68 g/mol
LogP5.55
Rot. Bonds12

About benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate

benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate (PubChem CID 170025917) has the molecular formula C33H32O9S and a molecular weight of 604.68 g/mol. Its IUPAC name is benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate
PubChem CID170025917
Molecular FormulaC33H32O9S
Molecular Weight604.68 g/mol
Exact Mass604.18
IUPAC Namebenzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate
SMILESC=C(OC)C1CC(OCCOc2cc(S(C)(=O)=O)ccc2-c2cc(=O)c3cccc(C(=O)OCc4ccccc4)c3o2)C1
InChIInChI=1S/C33H32O9S/c1-21(38-2)23-16-24(17-23)39-14-15-40-30-18-25(43(3,36)37)12-13-27(30)31-19-29(34)26-10-7-11-28(32(26)42-31)33(35)41-20-22-8-5-4-6-9-22/h4-13,18-19,23-24H,1,14-17,20H2,2-3H3
InChIKeyZMYGYTIAZZQGFV-UHFFFAOYSA-N
XLogP5.55
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
CID 154928270
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 156767999
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
2-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethoxy]-N-cyclopropylsulfonylacetamide
CID 146460243
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate?
The IUPAC name of benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate (CID 170025917) is benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate.
What is the SMILES notation for benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate?
The canonical SMILES for benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate is C=C(OC)C1CC(OCCOc2cc(S(C)(=O)=O)ccc2-c2cc(=O)c3cccc(C(=O)OCc4ccccc4)c3o2)C1.
What is the InChIKey of benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate?
The InChIKey is ZMYGYTIAZZQGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O9S/c1-21(38-2)23-16-24(17-23)39-14-15-40-30-18-25(43(3,36)37)12-13-27(30)31-19-29(34)26-10-7-11-28(32(26)42-31)33(35)41-20-22-8-5-4-6-9-22/h4-13,18-19,23-24H,1,14-17,20H2,2-3H3.
What are the key properties of benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate?
benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate has a molecular weight of 604.68 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[2-[3-(1-methoxyethenyl)cyclobutyl]oxyethoxy]-4-methylsulfonylphenyl]-4-oxochromene-8-carboxylate is sourced from PubChem (CID 170025917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).