chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate

C23H36Cl2O4 — CID 87859573

IUPACchloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate
SMILESCCCCCCCCc1c(Cl)c(O)c(O)c(C(=O)OCl)c1CCCCCCCC
InChIInChI=1S/C23H36Cl2O4/c1-3-5-7-9-11-13-15-17-18(16-14-12-10-8-6-4-2)20(24)22(27)21(26)19(17)23(28)29-25/h26-27H,3-16H2,1-2H3
InChIKeyOARQOPYXFXUDNM-UHFFFAOYSA-N
MW447.44 g/mol
LogP7.87
Rot. Bonds15

About chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate

chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate (PubChem CID 87859573) has the molecular formula C23H36Cl2O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate.

Molecular Properties

Compound Namechloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate
PubChem CID87859573
Molecular FormulaC23H36Cl2O4
Molecular Weight447.44 g/mol
Exact Mass446.20
IUPAC Namechloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate
SMILESCCCCCCCCc1c(Cl)c(O)c(O)c(C(=O)OCl)c1CCCCCCCC
InChIInChI=1S/C23H36Cl2O4/c1-3-5-7-9-11-13-15-17-18(16-14-12-10-8-6-4-2)20(24)22(27)21(26)19(17)23(28)29-25/h26-27H,3-16H2,1-2H3
InChIKeyOARQOPYXFXUDNM-UHFFFAOYSA-N
XLogP7.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179
propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
CID 141351148
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
CID 87859238
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
CID 11626991
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227

Frequently Asked Questions

What is the IUPAC name of chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate?
The IUPAC name of chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate (CID 87859573) is chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate.
What is the SMILES notation for chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate?
The canonical SMILES for chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate is CCCCCCCCc1c(Cl)c(O)c(O)c(C(=O)OCl)c1CCCCCCCC.
What is the InChIKey of chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate?
The InChIKey is OARQOPYXFXUDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2O4/c1-3-5-7-9-11-13-15-17-18(16-14-12-10-8-6-4-2)20(24)22(27)21(26)19(17)23(28)29-25/h26-27H,3-16H2,1-2H3.
What are the key properties of chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate?
chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate has a molecular weight of 447.44 g/mol, XLogP of 7.87, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate is sourced from PubChem (CID 87859573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).