benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate

C26H22O5 — CID 166445617

IUPACbenzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3ccccc3)[C@@H]2C(=O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H22O5/c1-30-20-14-12-18(13-15-20)21-22(24(27)19-10-6-3-7-11-19)23(21)25(28)26(29)31-16-17-8-4-2-5-9-17/h2-15,21-23H,16H2,1H3/t21-,22-,23+/m0/s1
InChIKeyZDUMKAAAIQHKTJ-RJGXRXQPSA-N
MW414.46 g/mol
LogP4.22
Rot. Bonds8

About benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate

benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate (PubChem CID 166445617) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate
PubChem CID166445617
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Namebenzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3ccccc3)[C@@H]2C(=O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H22O5/c1-30-20-14-12-18(13-15-20)21-22(24(27)19-10-6-3-7-11-19)23(21)25(28)26(29)31-16-17-8-4-2-5-9-17/h2-15,21-23H,16H2,1H3/t21-,22-,23+/m0/s1
InChIKeyZDUMKAAAIQHKTJ-RJGXRXQPSA-N
XLogP4.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate?
The IUPAC name of benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate (CID 166445617) is benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate.
What is the SMILES notation for benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate?
The canonical SMILES for benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate is COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)[C@@H]2C(=O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate?
The InChIKey is ZDUMKAAAIQHKTJ-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H22O5/c1-30-20-14-12-18(13-15-20)21-22(24(27)19-10-6-3-7-11-19)23(21)25(28)26(29)31-16-17-8-4-2-5-9-17/h2-15,21-23H,16H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate?
benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate has a molecular weight of 414.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate is sourced from PubChem (CID 166445617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).