methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate

C17H17ClO4 — CID 44570984

IUPACmethyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@H](O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C17H17ClO4/c1-10-8-12(17(21)22-2)6-7-14(10)16(20)15(19)11-4-3-5-13(18)9-11/h3-9,15-16,19-20H,1-2H3/t15-,16-/m1/s1
InChIKeySQGIJBPBAFTWBP-HZPDHXFCSA-N
MW320.77 g/mol
LogP3.20
Rot. Bonds4

About methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate

methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate (PubChem CID 44570984) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate
PubChem CID44570984
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Namemethyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@H](O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C17H17ClO4/c1-10-8-12(17(21)22-2)6-7-14(10)16(20)15(19)11-4-3-5-13(18)9-11/h3-9,15-16,19-20H,1-2H3/t15-,16-/m1/s1
InChIKeySQGIJBPBAFTWBP-HZPDHXFCSA-N
XLogP3.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate (CID 44570984) is methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate is COC(=O)c1ccc([C@@H](O)[C@H](O)c2cccc(Cl)c2)c(C)c1.
What is the InChIKey of methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate?
The InChIKey is SQGIJBPBAFTWBP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-10-8-12(17(21)22-2)6-7-14(10)16(20)15(19)11-4-3-5-13(18)9-11/h3-9,15-16,19-20H,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate?
methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate has a molecular weight of 320.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate is sourced from PubChem (CID 44570984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).