[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate

C21H25ClO7 — CID 89122384

IUPAC[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C21H25ClO7/c1-2-19(23)26-12-6-7-13-27-21(25)29-18-11-10-16(14-17(18)22)28-20(24)15-8-4-3-5-9-15/h2,10-11,14-15H,1,3-9,12-13H2
InChIKeyFSUKGORVCQTFMV-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.85
Rot. Bonds9

About [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate

[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate (PubChem CID 89122384) has the molecular formula C21H25ClO7 and a molecular weight of 424.88 g/mol. Its IUPAC name is [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
PubChem CID89122384
Molecular FormulaC21H25ClO7
Molecular Weight424.88 g/mol
Exact Mass424.13
IUPAC Name[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C21H25ClO7/c1-2-19(23)26-12-6-7-13-27-21(25)29-18-11-10-16(14-17(18)22)28-20(24)15-8-4-3-5-9-15/h2,10-11,14-15H,1,3-9,12-13H2
InChIKeyFSUKGORVCQTFMV-UHFFFAOYSA-N
XLogP4.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
CID 58722618
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529941
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
[3-(4-prop-2-enoyloxybutanoyloxy)-4-[4-(4-prop-2-enoyloxybutyl)cyclohexanecarbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutyl)cyclohexane-1-carboxylate
CID 59702746

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate?
The IUPAC name of [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate (CID 89122384) is [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate?
The canonical SMILES for [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate is C=CC(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCCCC2)cc1Cl.
What is the InChIKey of [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate?
The InChIKey is FSUKGORVCQTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO7/c1-2-19(23)26-12-6-7-13-27-21(25)29-18-11-10-16(14-17(18)22)28-20(24)15-8-4-3-5-9-15/h2,10-11,14-15H,1,3-9,12-13H2.
What are the key properties of [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate?
[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate has a molecular weight of 424.88 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 89122384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).