trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid

C21H20Cl2O3 — CID 174199906

IUPACtrans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc([C@]2(C(=O)O)C[C@@H]2C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H20Cl2O3/c1-20(2,3)13-5-7-14(8-6-13)21(19(25)26)11-15(21)18(24)12-4-9-16(22)17(23)10-12/h4-10,15H,11H2,1-3H3,(H,25,26)/t15-,21-/m1/s1
InChIKeyWLELJPYVQWOBAH-QVKFZJNVSA-N
MW391.29 g/mol
LogP5.52
Rot. Bonds4

About trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 174199906) has the molecular formula C21H20Cl2O3 and a molecular weight of 391.29 g/mol. Its IUPAC name is trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
PubChem CID174199906
Molecular FormulaC21H20Cl2O3
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC Nametrans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc([C@]2(C(=O)O)C[C@@H]2C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H20Cl2O3/c1-20(2,3)13-5-7-14(8-6-13)21(19(25)26)11-15(21)18(24)12-4-9-16(22)17(23)10-12/h4-10,15H,11H2,1-3H3,(H,25,26)/t15-,21-/m1/s1
InChIKeyWLELJPYVQWOBAH-QVKFZJNVSA-N
XLogP5.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid (CID 174199906) is trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid is CC(C)(C)c1ccc([C@]2(C(=O)O)C[C@@H]2C(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is WLELJPYVQWOBAH-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H20Cl2O3/c1-20(2,3)13-5-7-14(8-6-13)21(19(25)26)11-15(21)18(24)12-4-9-16(22)17(23)10-12/h4-10,15H,11H2,1-3H3,(H,25,26)/t15-,21-/m1/s1.
What are the key properties of trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 391.29 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174199906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).