bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate

C30H30Cl2O8 — CID 23529952

IUPACbis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C=C)cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C30H30Cl2O8/c1-3-27(33)37-15-13-19-5-11-25(23(31)17-19)39-29(35)21-7-9-22(10-8-21)30(36)40-26-12-6-20(18-24(26)32)14-16-38-28(34)4-2/h3-6,11-12,17-18,21-22H,1-2,7-10,13-16H2
InChIKeyRNQUJFNROKWGKU-UHFFFAOYSA-N
MW589.47 g/mol
LogP5.85
Rot. Bonds12

About bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 23529952) has the molecular formula C30H30Cl2O8 and a molecular weight of 589.47 g/mol. Its IUPAC name is bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID23529952
Molecular FormulaC30H30Cl2O8
Molecular Weight589.47 g/mol
Exact Mass588.13
IUPAC Namebis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C=C)cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C30H30Cl2O8/c1-3-27(33)37-15-13-19-5-11-25(23(31)17-19)39-29(35)21-7-9-22(10-8-21)30(36)40-26-12-6-20(18-24(26)32)14-16-38-28(34)4-2/h3-6,11-12,17-18,21-22H,1-2,7-10,13-16H2
InChIKeyRNQUJFNROKWGKU-UHFFFAOYSA-N
XLogP5.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529941
[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
CID 89122384
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912162
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
4-O-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyalumanyl 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 163438771
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 162697574
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912174
4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 170151395

Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 23529952) is bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C=C)cc3Cl)CC2)c(Cl)c1.
What is the InChIKey of bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is RNQUJFNROKWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2O8/c1-3-27(33)37-15-13-19-5-11-25(23(31)17-19)39-29(35)21-7-9-22(10-8-21)30(36)40-26-12-6-20(18-24(26)32)14-16-38-28(34)4-2/h3-6,11-12,17-18,21-22H,1-2,7-10,13-16H2.
What are the key properties of bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 589.47 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 23529952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).