(3,4-dichlorophenyl)methyl docosanoate

C29H48Cl2O2 — CID 90980389

IUPAC(3,4-dichlorophenyl)methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H48Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(32)33-25-26-22-23-27(30)28(31)24-26/h22-24H,2-21,25H2,1H3
InChIKeySICYFUBJHQWVCR-UHFFFAOYSA-N
MW499.61 g/mol
LogP10.86
Rot. Bonds22

About (3,4-dichlorophenyl)methyl docosanoate

(3,4-dichlorophenyl)methyl docosanoate (PubChem CID 90980389) has the molecular formula C29H48Cl2O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl docosanoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl docosanoate
PubChem CID90980389
Molecular FormulaC29H48Cl2O2
Molecular Weight499.61 g/mol
Exact Mass498.30
IUPAC Name(3,4-dichlorophenyl)methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H48Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(32)33-25-26-22-23-27(30)28(31)24-26/h22-24H,2-21,25H2,1H3
InChIKeySICYFUBJHQWVCR-UHFFFAOYSA-N
XLogP10.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
(4-propylphenyl)methyl decanoate
CID 23119708
benzyl heptadecanoate
CID 522569
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
(3,4-dichlorophenyl)methyl 3-oxobutanoate
CID 3303006
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl docosanoate?
The IUPAC name of (3,4-dichlorophenyl)methyl docosanoate (CID 90980389) is (3,4-dichlorophenyl)methyl docosanoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl docosanoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl docosanoate?
The InChIKey is SICYFUBJHQWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(32)33-25-26-22-23-27(30)28(31)24-26/h22-24H,2-21,25H2,1H3.
What are the key properties of (3,4-dichlorophenyl)methyl docosanoate?
(3,4-dichlorophenyl)methyl docosanoate has a molecular weight of 499.61 g/mol, XLogP of 10.86, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl docosanoate is sourced from PubChem (CID 90980389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).