methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate

C20H23ClO3 — CID 58560980

IUPACmethyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
SMILESCCCC(c1ccc(C(=O)OC)cc1)C(CO)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO3/c1-3-4-18(14-5-7-16(8-6-14)20(23)24-2)19(13-22)15-9-11-17(21)12-10-15/h5-12,18-19,22H,3-4,13H2,1-2H3
InChIKeyIOZNGHMVIPTLKM-UHFFFAOYSA-N
MW346.85 g/mol
LogP4.79
Rot. Bonds7

About methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate

methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate (PubChem CID 58560980) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
PubChem CID58560980
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Namemethyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
SMILESCCCC(c1ccc(C(=O)OC)cc1)C(CO)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO3/c1-3-4-18(14-5-7-16(8-6-14)20(23)24-2)19(13-22)15-9-11-17(21)12-10-15/h5-12,18-19,22H,3-4,13H2,1-2H3
InChIKeyIOZNGHMVIPTLKM-UHFFFAOYSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
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methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
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methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
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methyl 4-(4-chlorobenzoyl)oxybenzoate
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dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
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methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
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methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate
CID 57028642
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate (CID 58560980) is methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate is CCCC(c1ccc(C(=O)OC)cc1)C(CO)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate?
The InChIKey is IOZNGHMVIPTLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-3-4-18(14-5-7-16(8-6-14)20(23)24-2)19(13-22)15-9-11-17(21)12-10-15/h5-12,18-19,22H,3-4,13H2,1-2H3.
What are the key properties of methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate?
methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate has a molecular weight of 346.85 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate is sourced from PubChem (CID 58560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).