4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate

C30H31ClO9 — CID 23529939

IUPAC4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C=C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C30H31ClO9/c1-3-27(32)37-18-6-5-17-36-24-15-16-26(25(31)19-24)40-30(35)21-9-7-20(8-10-21)29(34)39-23-13-11-22(12-14-23)38-28(33)4-2/h3-4,11-16,19-21H,1-2,5-10,17-18H2
InChIKeyJULCKMOZUPMUMZ-UHFFFAOYSA-N
MW571.02 g/mol
LogP5.64
Rot. Bonds13

About 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate

4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 23529939) has the molecular formula C30H31ClO9 and a molecular weight of 571.02 g/mol. Its IUPAC name is 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID23529939
Molecular FormulaC30H31ClO9
Molecular Weight571.02 g/mol
Exact Mass570.17
IUPAC Name4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C=C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C30H31ClO9/c1-3-27(32)37-18-6-5-17-36-24-15-16-26(25(31)19-24)40-30(35)21-9-7-20(8-10-21)29(34)39-23-13-11-22(12-14-23)38-28(33)4-2/h3-4,11-16,19-21H,1-2,5-10,17-18H2
InChIKeyJULCKMOZUPMUMZ-UHFFFAOYSA-N
XLogP5.64
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
CID 89122384
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529941
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
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
4-O-[3-formyl-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 159432592

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate (CID 23529939) is 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C=C)cc3)CC2)c(Cl)c1.
What is the InChIKey of 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is JULCKMOZUPMUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClO9/c1-3-27(32)37-18-6-5-17-36-24-15-16-26(25(31)19-24)40-30(35)21-9-7-20(8-10-21)29(34)39-23-13-11-22(12-14-23)38-28(33)4-2/h3-4,11-16,19-21H,1-2,5-10,17-18H2.
What are the key properties of 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 571.02 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 23529939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).