trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid

C26H24O5 — CID 130428255

IUPACtrans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCOc1ccc(COC(=O)C2[C@@H](c3ccccc3)C(C(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H24O5/c1-30-20-14-12-17(13-15-20)16-31-26(29)24-21(18-8-4-2-5-9-18)23(25(27)28)22(24)19-10-6-3-7-11-19/h2-15,21-24H,16H2,1H3,(H,27,28)/t21-,22-,23?,24?/m0/s1
InChIKeyAZEQYNNFUZBSPP-WOLZVPSQSA-N
MW416.47 g/mol
LogP4.64
Rot. Bonds7

About trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 130428255) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID130428255
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Nametrans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCOc1ccc(COC(=O)C2[C@@H](c3ccccc3)C(C(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H24O5/c1-30-20-14-12-17(13-15-20)16-31-26(29)24-21(18-8-4-2-5-9-18)23(25(27)28)22(24)19-10-6-3-7-11-19/h2-15,21-24H,16H2,1H3,(H,27,28)/t21-,22-,23?,24?/m0/s1
InChIKeyAZEQYNNFUZBSPP-WOLZVPSQSA-N
XLogP4.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid (CID 130428255) is trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid is COc1ccc(COC(=O)C2[C@@H](c3ccccc3)C(C(=O)O)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is AZEQYNNFUZBSPP-WOLZVPSQSA-N. The full InChI is InChI=1S/C26H24O5/c1-30-20-14-12-17(13-15-20)16-31-26(29)24-21(18-8-4-2-5-9-18)23(25(27)28)22(24)19-10-6-3-7-11-19/h2-15,21-24H,16H2,1H3,(H,27,28)/t21-,22-,23?,24?/m0/s1.
What are the key properties of trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-3-[(4-methoxyphenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).