octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate

C24H31ClO3 — CID 175036101

IUPACoctan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate
SMILESCCCCCC(CC)OC(=O)C(CO)(Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H31ClO3/c1-3-5-7-15-22(4-2)28-23(27)24(18-26,20-12-8-6-9-13-20)17-19-11-10-14-21(25)16-19/h6,8-14,16,22,26H,3-5,7,15,17-18H2,1-2H3
InChIKeyOTNASWCDOQQSEF-UHFFFAOYSA-N
MW402.96 g/mol
LogP5.71
Rot. Bonds11

About octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate

octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate (PubChem CID 175036101) has the molecular formula C24H31ClO3 and a molecular weight of 402.96 g/mol. Its IUPAC name is octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate
PubChem CID175036101
Molecular FormulaC24H31ClO3
Molecular Weight402.96 g/mol
Exact Mass402.20
IUPAC Nameoctan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate
SMILESCCCCCC(CC)OC(=O)C(CO)(Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H31ClO3/c1-3-5-7-15-22(4-2)28-23(27)24(18-26,20-12-8-6-9-13-20)17-19-11-10-14-21(25)16-19/h6,8-14,16,22,26H,3-5,7,15,17-18H2,1-2H3
InChIKeyOTNASWCDOQQSEF-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.96
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate
CID 142578407
CID 174402343
CID 174402343
octan-3-yl benzoate
CID 12820016
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
1,3-dichlorobenzene;2-ethylnonanethioic S-acid
CID 157216312
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-chloro-3-(2-chloroheptyl)benzene
CID 63544270
2,3-diethyl-2-phenyloctanoic acid
CID 175036838
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate?
The IUPAC name of octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate (CID 175036101) is octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate is CCCCCC(CC)OC(=O)C(CO)(Cc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate?
The InChIKey is OTNASWCDOQQSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO3/c1-3-5-7-15-22(4-2)28-23(27)24(18-26,20-12-8-6-9-13-20)17-19-11-10-14-21(25)16-19/h6,8-14,16,22,26H,3-5,7,15,17-18H2,1-2H3.
What are the key properties of octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate?
octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate has a molecular weight of 402.96 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 175036101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).