pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

C58H67FO10 — CID 20730943

IUPACpentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOc3ccc4cc(C#Cc5ccc(OCCCCCC)cc5F)ccc4c3)c(C(=O)OCCCCC)c2)cc1
InChIInChI=1S/C58H67FO10/c1-4-7-9-15-35-65-51-30-24-45(54(59)43-51)22-20-44-21-23-48-41-50(31-27-47(48)40-44)64-36-17-10-12-18-37-66-55-33-32-52(42-53(55)58(62)68-39-14-8-5-2)69-57(61)46-25-28-49(29-26-46)63-34-16-11-13-19-38-67-56(60)6-3/h6,21,23-33,40-43H,3-5,7-19,34-39H2,1-2H3
InChIKeyLHROPJRLJSPFBO-UHFFFAOYSA-N
MW943.16 g/mol
LogP13.59
Rot. Bonds31

About pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (PubChem CID 20730943) has the molecular formula C58H67FO10 and a molecular weight of 943.16 g/mol. Its IUPAC name is pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namepentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
PubChem CID20730943
Molecular FormulaC58H67FO10
Molecular Weight943.16 g/mol
Exact Mass942.47
IUPAC Namepentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOc3ccc4cc(C#Cc5ccc(OCCCCCC)cc5F)ccc4c3)c(C(=O)OCCCCC)c2)cc1
InChIInChI=1S/C58H67FO10/c1-4-7-9-15-35-65-51-30-24-45(54(59)43-51)22-20-44-21-23-48-41-50(31-27-47(48)40-44)64-36-17-10-12-18-37-66-55-33-32-52(42-53(55)58(62)68-39-14-8-5-2)69-57(61)46-25-28-49(29-26-46)63-34-16-11-13-19-38-67-56(60)6-3/h6,21,23-33,40-43H,3-5,7-19,34-39H2,1-2H3
InChIKeyLHROPJRLJSPFBO-UHFFFAOYSA-N
XLogP13.59
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The IUPAC name of pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (CID 20730943) is pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.
What is the SMILES notation for pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The canonical SMILES for pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOc3ccc4cc(C#Cc5ccc(OCCCCCC)cc5F)ccc4c3)c(C(=O)OCCCCC)c2)cc1.
What is the InChIKey of pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The InChIKey is LHROPJRLJSPFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67FO10/c1-4-7-9-15-35-65-51-30-24-45(54(59)43-51)22-20-44-21-23-48-41-50(31-27-47(48)40-44)64-36-17-10-12-18-37-66-55-33-32-52(42-53(55)58(62)68-39-14-8-5-2)69-57(61)46-25-28-49(29-26-46)63-34-16-11-13-19-38-67-56(60)6-3/h6,21,23-33,40-43H,3-5,7-19,34-39H2,1-2H3.
What are the key properties of pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate has a molecular weight of 943.16 g/mol, XLogP of 13.59, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[6-[6-[2-(2-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 20730943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).