[6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate

C38H43NO8 — CID 59601932

IUPAC[6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cn3)c3c2C2CCC3C2)cc1
InChIInChI=1S/C38H43NO8/c1-3-5-8-21-44-30-17-18-31(39-25-30)38(42)47-33-20-19-32(35-27-11-12-28(24-27)36(33)35)46-37(41)26-13-15-29(16-14-26)43-22-9-6-7-10-23-45-34(40)4-2/h4,13-20,25,27-28H,2-3,5-12,21-24H2,1H3
InChIKeyGPGPCOWMWRKFSV-UHFFFAOYSA-N
MW641.76 g/mol
LogP8.12
Rot. Bonds18

About [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate

[6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate (PubChem CID 59601932) has the molecular formula C38H43NO8 and a molecular weight of 641.76 g/mol. Its IUPAC name is [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate.

Molecular Properties

Compound Name[6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate
PubChem CID59601932
Molecular FormulaC38H43NO8
Molecular Weight641.76 g/mol
Exact Mass641.30
IUPAC Name[6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cn3)c3c2C2CCC3C2)cc1
InChIInChI=1S/C38H43NO8/c1-3-5-8-21-44-30-17-18-31(39-25-30)38(42)47-33-20-19-32(35-27-11-12-28(24-27)36(33)35)46-37(41)26-13-15-29(16-14-26)43-22-9-6-7-10-23-45-34(40)4-2/h4,13-20,25,27-28H,2-3,5-12,21-24H2,1H3
InChIKeyGPGPCOWMWRKFSV-UHFFFAOYSA-N
XLogP8.12
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 58.12
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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Frequently Asked Questions

What is the IUPAC name of [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate?
The IUPAC name of [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate (CID 59601932) is [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate.
What is the SMILES notation for [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate?
The canonical SMILES for [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cn3)c3c2C2CCC3C2)cc1.
What is the InChIKey of [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate?
The InChIKey is GPGPCOWMWRKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO8/c1-3-5-8-21-44-30-17-18-31(39-25-30)38(42)47-33-20-19-32(35-27-11-12-28(24-27)36(33)35)46-37(41)26-13-15-29(16-14-26)43-22-9-6-7-10-23-45-34(40)4-2/h4,13-20,25,27-28H,2-3,5-12,21-24H2,1H3.
What are the key properties of [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate?
[6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate has a molecular weight of 641.76 g/mol, XLogP of 8.12, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 5-pentoxypyridine-2-carboxylate is sourced from PubChem (CID 59601932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).