trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid

C30H24O4 — CID 130428268

IUPACtrans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccccc2-c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27?,28?/m0/s1
InChIKeySCWNEAXNTDXLIY-DZKOAGKBSA-N
MW448.52 g/mol
LogP6.16
Rot. Bonds6

About trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid

trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid (PubChem CID 130428268) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid
PubChem CID130428268
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Nametrans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccccc2-c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27?,28?/m0/s1
InChIKeySCWNEAXNTDXLIY-DZKOAGKBSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid (CID 130428268) is trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid is O=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccccc2-c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid?
The InChIKey is SCWNEAXNTDXLIY-DZKOAGKBSA-N. The full InChI is InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27?,28?/m0/s1.
What are the key properties of trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-2,4-diphenyl-3-(2-phenylphenoxy)carbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).