trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C31H23NO4 — CID 170520694

IUPACtrans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2ccccc2OC(=O)C2[C@@H](c3ccccc3)C(C(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H23NO4/c1-32-23-18-16-20(17-19-23)24-14-8-9-15-25(24)36-31(35)29-26(21-10-4-2-5-11-21)28(30(33)34)27(29)22-12-6-3-7-13-22/h2-19,26-29H,(H,33,34)/t26-,27-,28?,29?/m0/s1
InChIKeyCAZURQCUDDTHCG-QEYWNGHMSA-N
MW473.53 g/mol
LogP6.71
Rot. Bonds6

About trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 170520694) has the molecular formula C31H23NO4 and a molecular weight of 473.53 g/mol. Its IUPAC name is trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID170520694
Molecular FormulaC31H23NO4
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Nametrans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2ccccc2OC(=O)C2[C@@H](c3ccccc3)C(C(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H23NO4/c1-32-23-18-16-20(17-19-23)24-14-8-9-15-25(24)36-31(35)29-26(21-10-4-2-5-11-21)28(30(33)34)27(29)22-12-6-3-7-13-22/h2-19,26-29H,(H,33,34)/t26-,27-,28?,29?/m0/s1
InChIKeyCAZURQCUDDTHCG-QEYWNGHMSA-N
XLogP6.71
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 170520694) is trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is [C-]#[N+]c1ccc(-c2ccccc2OC(=O)C2[C@@H](c3ccccc3)C(C(=O)O)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is CAZURQCUDDTHCG-QEYWNGHMSA-N. The full InChI is InChI=1S/C31H23NO4/c1-32-23-18-16-20(17-19-23)24-14-8-9-15-25(24)36-31(35)29-26(21-10-4-2-5-11-21)28(30(33)34)27(29)22-12-6-3-7-13-22/h2-19,26-29H,(H,33,34)/t26-,27-,28?,29?/m0/s1.
What are the key properties of trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 6.71, 6 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-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 170520694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).