trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate

C24H24O4 — CID 53307024

IUPACtrans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate
SMILESC#C[C@@H](OC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)c1ccccc1OC
InChIInChI=1S/C24H24O4/c1-3-21(20-15-9-10-16-22(20)27-2)28-24(26)19-14-8-7-13-18(19)23(25)17-11-5-4-6-12-17/h1,4-6,9-12,15-16,18-19,21H,7-8,13-14H2,2H3/t18-,19-,21-/m1/s1
InChIKeyCQQFDNLZUAGSJN-SFHLNBCPSA-N
MW376.45 g/mol
LogP4.60
Rot. Bonds6

About trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate

trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate (PubChem CID 53307024) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate
PubChem CID53307024
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Nametrans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate
SMILESC#C[C@@H](OC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)c1ccccc1OC
InChIInChI=1S/C24H24O4/c1-3-21(20-15-9-10-16-22(20)27-2)28-24(26)19-14-8-7-13-18(19)23(25)17-11-5-4-6-12-17/h1,4-6,9-12,15-16,18-19,21H,7-8,13-14H2,2H3/t18-,19-,21-/m1/s1
InChIKeyCQQFDNLZUAGSJN-SFHLNBCPSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(2-methylcyclohexyl)-phenylmethanone
CID 13148606
2-benzoylcyclohexane-1-carbonyl chloride
CID 22288669
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
(2-methoxyphenyl)-(2-methylcyclobutyl)methanone
CID 71020472
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
(2-chlorocyclohexyl)-phenylmethanone
CID 15563657
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102579014
1-[(1S,2R,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102181829
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005

Frequently Asked Questions

What is the IUPAC name of trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate?
The IUPAC name of trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate (CID 53307024) is trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate?
The canonical SMILES for trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate is C#C[C@@H](OC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)c1ccccc1OC.
What is the InChIKey of trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate?
The InChIKey is CQQFDNLZUAGSJN-SFHLNBCPSA-N. The full InChI is InChI=1S/C24H24O4/c1-3-21(20-15-9-10-16-22(20)27-2)28-24(26)19-14-8-7-13-18(19)23(25)17-11-5-4-6-12-17/h1,4-6,9-12,15-16,18-19,21H,7-8,13-14H2,2H3/t18-,19-,21-/m1/s1.
What are the key properties of trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate?
trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R)-1-(2-methoxyphenyl)prop-2-ynyl] (1R,2R)-2-benzoylcyclohexane-1-carboxylate is sourced from PubChem (CID 53307024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).