4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate

C25H23NO8 — CID 145312760

IUPAC4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
SMILES[H]/N=C/c1cc(OC=O)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C=C)cc2)CC1
InChIInChI=1S/C25H23NO8/c1-2-23(28)32-19-7-9-20(10-8-19)33-24(29)16-3-5-17(6-4-16)25(30)34-22-12-11-21(31-15-27)13-18(22)14-26/h2,7-17,26H,1,3-6H2/b26-14+
InChIKeyDKDCJDRGFPPIOD-VULFUBBASA-N
MW465.46 g/mol
LogP3.63
Rot. Bonds9

About 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate

4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 145312760) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID145312760
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
SMILES[H]/N=C/c1cc(OC=O)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C=C)cc2)CC1
InChIInChI=1S/C25H23NO8/c1-2-23(28)32-19-7-9-20(10-8-19)33-24(29)16-3-5-17(6-4-16)25(30)34-22-12-11-21(31-15-27)13-18(22)14-26/h2,7-17,26H,1,3-6H2/b26-14+
InChIKeyDKDCJDRGFPPIOD-VULFUBBASA-N
XLogP3.63
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233
3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate
CID 145093780
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
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-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
CID 153435634
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-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 137395097
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 126658696
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate (CID 145312760) is 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate is [H]/N=C/c1cc(OC=O)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C=C)cc2)CC1.
What is the InChIKey of 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is DKDCJDRGFPPIOD-VULFUBBASA-N. The full InChI is InChI=1S/C25H23NO8/c1-2-23(28)32-19-7-9-20(10-8-19)33-24(29)16-3-5-17(6-4-16)25(30)34-22-12-11-21(31-15-27)13-18(22)14-26/h2,7-17,26H,1,3-6H2/b26-14+.
What are the key properties of 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 465.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 145312760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).