trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate

C25H21O4- — CID 7375093

IUPACtrans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
SMILESCc1ccccc1OC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27)/p-1/t20-,21-,22?,23?/m1/s1
InChIKeyWUQLIJJPZVMJTA-KBFCKHRLSA-M
MW385.44 g/mol
LogP3.46
Rot. Bonds5

About trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate

trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate (PubChem CID 7375093) has the molecular formula C25H21O4- and a molecular weight of 385.44 g/mol. Its IUPAC name is trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
PubChem CID7375093
Molecular FormulaC25H21O4-
Molecular Weight385.44 g/mol
Exact Mass385.14
IUPAC Nametrans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
SMILESCc1ccccc1OC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27)/p-1/t20-,21-,22?,23?/m1/s1
InChIKeyWUQLIJJPZVMJTA-KBFCKHRLSA-M
XLogP3.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 156597128
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 6970306
(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 158508632
(2-methylphenyl) oxirane-2-carboxylate
CID 54014323
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
6-(2-methylphenoxy)carbonylpyridine-2-carboxylic acid
CID 117212805
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate
CID 166445620

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate?
The IUPAC name of trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate (CID 7375093) is trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate?
The canonical SMILES for trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate is Cc1ccccc1OC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1.
What is the InChIKey of trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate?
The InChIKey is WUQLIJJPZVMJTA-KBFCKHRLSA-M. The full InChI is InChI=1S/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27)/p-1/t20-,21-,22?,23?/m1/s1.
What are the key properties of trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate?
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate is sourced from PubChem (CID 7375093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).