[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate

C28H28O3 — CID 11177407

IUPAC[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(C(=O)C2[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H28O3/c1-3-19(2)18-31-28(30)23-16-14-22(15-17-23)27(29)26-24(20-10-6-4-7-11-20)25(26)21-12-8-5-9-13-21/h4-17,19,24-26H,3,18H2,1-2H3/t19-,24-,25+,26?/m0/s1
InChIKeyLDKVIGSLDIQOGZ-NCZMNJBDSA-N
MW412.53 g/mol
LogP6.27
Rot. Bonds8

About [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate

[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate (PubChem CID 11177407) has the molecular formula C28H28O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
PubChem CID11177407
Molecular FormulaC28H28O3
Molecular Weight412.53 g/mol
Exact Mass412.20
IUPAC Name[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(C(=O)C2[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H28O3/c1-3-19(2)18-31-28(30)23-16-14-22(15-17-23)27(29)26-24(20-10-6-4-7-11-20)25(26)21-12-8-5-9-13-21/h4-17,19,24-26H,3,18H2,1-2H3/t19-,24-,25+,26?/m0/s1
InChIKeyLDKVIGSLDIQOGZ-NCZMNJBDSA-N
XLogP6.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate with MolForge

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Related Compounds

trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
2-methylbutyl 4-iodobenzoate
CID 71343005
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
CID 176756039
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
CID 67724824
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate (CID 11177407) is [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate is CC[C@H](C)COC(=O)c1ccc(C(=O)C2[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate?
The InChIKey is LDKVIGSLDIQOGZ-NCZMNJBDSA-N. The full InChI is InChI=1S/C28H28O3/c1-3-19(2)18-31-28(30)23-16-14-22(15-17-23)27(29)26-24(20-10-6-4-7-11-20)25(26)21-12-8-5-9-13-21/h4-17,19,24-26H,3,18H2,1-2H3/t19-,24-,25+,26?/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate?
[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate has a molecular weight of 412.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate is sourced from PubChem (CID 11177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).