(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate

C26H33ClO5 — CID 19824457

IUPAC(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C26H33ClO5/c1-2-3-4-5-6-7-8-9-10-11-18-31-25(29)20-12-15-22(16-13-20)32-26(30)21-14-17-24(28)23(27)19-21/h12-17,19,28H,2-11,18H2,1H3
InChIKeyCRLTUHCFHDWFJB-UHFFFAOYSA-N
MW461.00 g/mol
LogP7.34
Rot. Bonds14

About (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate

(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate (PubChem CID 19824457) has the molecular formula C26H33ClO5 and a molecular weight of 461.00 g/mol. Its IUPAC name is (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Name(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
PubChem CID19824457
Molecular FormulaC26H33ClO5
Molecular Weight461.00 g/mol
Exact Mass460.20
IUPAC Name(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C26H33ClO5/c1-2-3-4-5-6-7-8-9-10-11-18-31-25(29)20-12-15-22(16-13-20)32-26(30)21-14-17-24(28)23(27)19-21/h12-17,19,28H,2-11,18H2,1H3
InChIKeyCRLTUHCFHDWFJB-UHFFFAOYSA-N
XLogP7.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
heptyl 3,4-dichlorobenzoate
CID 122397829
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
decyl 3,4-dihydroxybenzoate
CID 10063047
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736924
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate?
The IUPAC name of (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate (CID 19824457) is (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate.
What is the SMILES notation for (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate?
The canonical SMILES for (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate is CCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate?
The InChIKey is CRLTUHCFHDWFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO5/c1-2-3-4-5-6-7-8-9-10-11-18-31-25(29)20-12-15-22(16-13-20)32-26(30)21-14-17-24(28)23(27)19-21/h12-17,19,28H,2-11,18H2,1H3.
What are the key properties of (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate?
(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate has a molecular weight of 461.00 g/mol, XLogP of 7.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate is sourced from PubChem (CID 19824457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).