4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate

C33H40Cl2O8 — CID 23529941

IUPAC4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCOCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCC)cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C33H40Cl2O8/c1-3-5-6-7-8-17-40-26-14-16-30(28(35)21-26)43-33(38)25-12-10-24(11-13-25)32(37)42-29-15-9-23(20-27(29)34)22-39-18-19-41-31(36)4-2/h4,9,14-16,20-21,24-25H,2-3,5-8,10-13,17-19,22H2,1H3
InChIKeyHSWNLTLCXLNLHX-UHFFFAOYSA-N
MW635.58 g/mol
LogP7.91
Rot. Bonds17

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

4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 23529941) has the molecular formula C33H40Cl2O8 and a molecular weight of 635.58 g/mol. Its IUPAC name is 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID23529941
Molecular FormulaC33H40Cl2O8
Molecular Weight635.58 g/mol
Exact Mass634.21
IUPAC Name4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCOCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCC)cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C33H40Cl2O8/c1-3-5-6-7-8-17-40-26-14-16-30(28(35)21-26)43-33(38)25-12-10-24(11-13-25)32(37)42-29-15-9-23(20-27(29)34)22-39-18-19-41-31(36)4-2/h4,9,14-16,20-21,24-25H,2-3,5-8,10-13,17-19,22H2,1H3
InChIKeyHSWNLTLCXLNLHX-UHFFFAOYSA-N
XLogP7.91
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
CID 89122384
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
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-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 23529941) is 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCOCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCC)cc3Cl)CC2)c(Cl)c1.
What is the InChIKey of 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is HSWNLTLCXLNLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2O8/c1-3-5-6-7-8-17-40-26-14-16-30(28(35)21-26)43-33(38)25-12-10-24(11-13-25)32(37)42-29-15-9-23(20-27(29)34)22-39-18-19-41-31(36)4-2/h4,9,14-16,20-21,24-25H,2-3,5-8,10-13,17-19,22H2,1H3.
What are the key properties of 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 635.58 g/mol, XLogP of 7.91, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 23529941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).