[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate

C33H43NO10 — CID 130417233

IUPAC[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
SMILES[H]/N=C/c1cc(OC(=O)C2CCC(OCCCOC(=O)C=C)CC2)ccc1OC(=O)C1CCC(OCCCOC(=O)C=C)CC1
InChIInChI=1S/C33H43NO10/c1-3-30(35)41-19-5-17-39-26-11-7-23(8-12-26)32(37)43-28-15-16-29(25(21-28)22-34)44-33(38)24-9-13-27(14-10-24)40-18-6-20-42-31(36)4-2/h3-4,15-16,21-24,26-27,34H,1-2,5-14,17-20H2/b34-22+
InChIKeyHTSXLIHXNFPHGT-PPOKSSTKSA-N
MW613.70 g/mol
LogP4.88
Rot. Bonds17

About [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate

[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate (PubChem CID 130417233) has the molecular formula C33H43NO10 and a molecular weight of 613.70 g/mol. Its IUPAC name is [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
PubChem CID130417233
Molecular FormulaC33H43NO10
Molecular Weight613.70 g/mol
Exact Mass613.29
IUPAC Name[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
SMILES[H]/N=C/c1cc(OC(=O)C2CCC(OCCCOC(=O)C=C)CC2)ccc1OC(=O)C1CCC(OCCCOC(=O)C=C)CC1
InChIInChI=1S/C33H43NO10/c1-3-30(35)41-19-5-17-39-26-11-7-23(8-12-26)32(37)43-28-15-16-29(25(21-28)22-34)44-33(38)24-9-13-27(14-10-24)40-18-6-20-42-31(36)4-2/h3-4,15-16,21-24,26-27,34H,1-2,5-14,17-20H2/b34-22+
InChIKeyHTSXLIHXNFPHGT-PPOKSSTKSA-N
XLogP4.88
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 145312760
1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
CID 134412896
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
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate
CID 145493654
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
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
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

Frequently Asked Questions

What is the IUPAC name of [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
The IUPAC name of [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate (CID 130417233) is [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate is [H]/N=C/c1cc(OC(=O)C2CCC(OCCCOC(=O)C=C)CC2)ccc1OC(=O)C1CCC(OCCCOC(=O)C=C)CC1.
What is the InChIKey of [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
The InChIKey is HTSXLIHXNFPHGT-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H43NO10/c1-3-30(35)41-19-5-17-39-26-11-7-23(8-12-26)32(37)43-28-15-16-29(25(21-28)22-34)44-33(38)24-9-13-27(14-10-24)40-18-6-20-42-31(36)4-2/h3-4,15-16,21-24,26-27,34H,1-2,5-14,17-20H2/b34-22+.
What are the key properties of [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate has a molecular weight of 613.70 g/mol, XLogP of 4.88, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 130417233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).