4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate

C26H41ClO4 — CID 91712459

IUPAC4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C26H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30-25(28)18-19-26(29)31-22-23-16-15-17-24(27)21-23/h15-17,21H,2-14,18-20,22H2,1H3
InChIKeyHQCGMAHXXPABEV-UHFFFAOYSA-N
MW453.06 g/mol
LogP7.80
Rot. Bonds19

About 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate

4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate (PubChem CID 91712459) has the molecular formula C26H41ClO4 and a molecular weight of 453.06 g/mol. Its IUPAC name is 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate.

Molecular Properties

Compound Name4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
PubChem CID91712459
Molecular FormulaC26H41ClO4
Molecular Weight453.06 g/mol
Exact Mass452.27
IUPAC Name4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C26H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30-25(28)18-19-26(29)31-22-23-16-15-17-24(27)21-23/h15-17,21H,2-14,18-20,22H2,1H3
InChIKeyHQCGMAHXXPABEV-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.06
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate?
The IUPAC name of 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate (CID 91712459) is 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate.
What is the SMILES notation for 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate?
The canonical SMILES for 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate is CCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate?
The InChIKey is HQCGMAHXXPABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30-25(28)18-19-26(29)31-22-23-16-15-17-24(27)21-23/h15-17,21H,2-14,18-20,22H2,1H3.
What are the key properties of 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate?
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate has a molecular weight of 453.06 g/mol, XLogP of 7.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate is sourced from PubChem (CID 91712459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).