ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate

C22H27ClO3 — CID 86593310

IUPACethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(Cc1cccc(C(C)(C)C)c1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C22H27ClO3/c1-5-26-21(25)19(20(24)16-9-7-11-18(23)14-16)13-15-8-6-10-17(12-15)22(2,3)4/h6-12,14,19-20,24H,5,13H2,1-4H3
InChIKeyFUZZVGDCUXGLLY-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.09
Rot. Bonds6

About ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate

ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate (PubChem CID 86593310) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
PubChem CID86593310
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Nameethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(Cc1cccc(C(C)(C)C)c1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C22H27ClO3/c1-5-26-21(25)19(20(24)16-9-7-11-18(23)14-16)13-15-8-6-10-17(12-15)22(2,3)4/h6-12,14,19-20,24H,5,13H2,1-4H3
InChIKeyFUZZVGDCUXGLLY-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
CID 22261940
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261786
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
CID 62398382
(2R)-2-[(3-tert-butylphenyl)methoxy]-2-(3-chlorophenyl)ethanamine
CID 130253559
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
CID 83042781
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate (CID 86593310) is ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate is CCOC(=O)C(Cc1cccc(C(C)(C)C)c1)C(O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate?
The InChIKey is FUZZVGDCUXGLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-5-26-21(25)19(20(24)16-9-7-11-18(23)14-16)13-15-8-6-10-17(12-15)22(2,3)4/h6-12,14,19-20,24H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate?
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate has a molecular weight of 374.91 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 86593310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).