trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid

C27H24O4 — CID 130428465

IUPACtrans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@H](c2ccccc2)C(C(=O)OC2Cc3ccccc3C2)[C@H]1c1ccccc1
InChIInChI=1S/C27H24O4/c28-26(29)24-22(17-9-3-1-4-10-17)25(23(24)18-11-5-2-6-12-18)27(30)31-21-15-19-13-7-8-14-20(19)16-21/h1-14,21-25H,15-16H2,(H,28,29)/t22-,23-,24?,25?/m0/s1
InChIKeyJEKUHVJBJQSJEG-HHLXFHKQSA-N
MW412.49 g/mol
LogP4.60
Rot. Bonds5

About trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 130428465) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID130428465
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Nametrans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@H](c2ccccc2)C(C(=O)OC2Cc3ccccc3C2)[C@H]1c1ccccc1
InChIInChI=1S/C27H24O4/c28-26(29)24-22(17-9-3-1-4-10-17)25(23(24)18-11-5-2-6-12-18)27(30)31-21-15-19-13-7-8-14-20(19)16-21/h1-14,21-25H,15-16H2,(H,28,29)/t22-,23-,24?,25?/m0/s1
InChIKeyJEKUHVJBJQSJEG-HHLXFHKQSA-N
XLogP4.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid (CID 130428465) is trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid is O=C(O)C1[C@H](c2ccccc2)C(C(=O)OC2Cc3ccccc3C2)[C@H]1c1ccccc1.
What is the InChIKey of trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is JEKUHVJBJQSJEG-HHLXFHKQSA-N. The full InChI is InChI=1S/C27H24O4/c28-26(29)24-22(17-9-3-1-4-10-17)25(23(24)18-11-5-2-6-12-18)27(30)31-21-15-19-13-7-8-14-20(19)16-21/h1-14,21-25H,15-16H2,(H,28,29)/t22-,23-,24?,25?/m0/s1.
What are the key properties of trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).