methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate

C19H28Cl2O3 — CID 174502469

IUPACmethyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate
SMILESCOC(=O)C(Cl)CCCCCCCCCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H28Cl2O3/c1-24-19(23)17(21)9-7-5-3-2-4-6-8-10-18(22)15-11-13-16(20)14-12-15/h11-14,17-18,22H,2-10H2,1H3
InChIKeyPTNWRRRKTGYHJU-UHFFFAOYSA-N
MW375.34 g/mol
LogP5.66
Rot. Bonds12

About methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate

methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate (PubChem CID 174502469) has the molecular formula C19H28Cl2O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate.

Molecular Properties

Compound Namemethyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate
PubChem CID174502469
Molecular FormulaC19H28Cl2O3
Molecular Weight375.34 g/mol
Exact Mass374.14
IUPAC Namemethyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate
SMILESCOC(=O)C(Cl)CCCCCCCCCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H28Cl2O3/c1-24-19(23)17(21)9-7-5-3-2-4-6-8-10-18(22)15-11-13-16(20)14-12-15/h11-14,17-18,22H,2-10H2,1H3
InChIKeyPTNWRRRKTGYHJU-UHFFFAOYSA-N
XLogP5.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-chlorophenyl)heptan-1-ol
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(1R)-1-(4-chlorophenyl)undecan-1-ol
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methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate
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1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
methyl 2-(4-chlorophenyl)-3-oxopropanoate
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1-(4-chlorophenyl)-3-fluoropropan-1-ol
CID 146533212
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103028171
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
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methyl 2-(4-chloroanilino)octanoate
CID 63525918

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate?
The IUPAC name of methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate (CID 174502469) is methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate.
What is the SMILES notation for methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate?
The canonical SMILES for methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate is COC(=O)C(Cl)CCCCCCCCCC(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate?
The InChIKey is PTNWRRRKTGYHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2O3/c1-24-19(23)17(21)9-7-5-3-2-4-6-8-10-18(22)15-11-13-16(20)14-12-15/h11-14,17-18,22H,2-10H2,1H3.
What are the key properties of methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate?
methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate has a molecular weight of 375.34 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate is sourced from PubChem (CID 174502469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).