ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate

C19H21ClO4 — CID 134962352

IUPACethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](c2cccc(Cl)c2)[C@@H](O)CCO)cc1
InChIInChI=1S/C19H21ClO4/c1-2-24-19(23)14-8-6-13(7-9-14)18(17(22)10-11-21)15-4-3-5-16(20)12-15/h3-9,12,17-18,21-22H,2,10-11H2,1H3/t17-,18+/m0/s1
InChIKeyVORPKJLIGJQHDP-ZWKOTPCHSA-N
MW348.83 g/mol
LogP3.39
Rot. Bonds7

About ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate

ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate (PubChem CID 134962352) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate
PubChem CID134962352
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Nameethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](c2cccc(Cl)c2)[C@@H](O)CCO)cc1
InChIInChI=1S/C19H21ClO4/c1-2-24-19(23)14-8-6-13(7-9-14)18(17(22)10-11-21)15-4-3-5-16(20)12-15/h3-9,12,17-18,21-22H,2,10-11H2,1H3/t17-,18+/m0/s1
InChIKeyVORPKJLIGJQHDP-ZWKOTPCHSA-N
XLogP3.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate?
The IUPAC name of ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate (CID 134962352) is ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate.
What is the SMILES notation for ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate?
The canonical SMILES for ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate is CCOC(=O)c1ccc([C@H](c2cccc(Cl)c2)[C@@H](O)CCO)cc1.
What is the InChIKey of ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate?
The InChIKey is VORPKJLIGJQHDP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-2-24-19(23)14-8-6-13(7-9-14)18(17(22)10-11-21)15-4-3-5-16(20)12-15/h3-9,12,17-18,21-22H,2,10-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate?
ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate has a molecular weight of 348.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate is sourced from PubChem (CID 134962352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).