heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

C60H71FO10 — CID 20730928

IUPACheptyl 2-[6-[6-[2-(3-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)c(F)c5)ccc4c3)c(C(=O)OCCCCCCC)c2)cc1
InChIInChI=1S/C60H71FO10/c1-4-7-9-11-21-41-70-60(64)54-45-53(71-59(63)48-27-30-51(31-28-48)65-36-17-13-15-20-40-69-58(62)6-3)33-35-56(54)67-38-19-14-12-18-37-66-52-32-29-49-42-46(24-26-50(49)44-52)22-23-47-25-34-57(55(61)43-47)68-39-16-10-8-5-2/h6,24-35,42-45H,3-5,7-21,36-41H2,1-2H3
InChIKeyBTNGUQLGJCHXDM-UHFFFAOYSA-N
MW971.22 g/mol
LogP14.37
Rot. Bonds33

About heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (PubChem CID 20730928) has the molecular formula C60H71FO10 and a molecular weight of 971.22 g/mol. Its IUPAC name is heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Nameheptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
PubChem CID20730928
Molecular FormulaC60H71FO10
Molecular Weight971.22 g/mol
Exact Mass970.50
IUPAC Nameheptyl 2-[6-[6-[2-(3-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)c(F)c5)ccc4c3)c(C(=O)OCCCCCCC)c2)cc1
InChIInChI=1S/C60H71FO10/c1-4-7-9-11-21-41-70-60(64)54-45-53(71-59(63)48-27-30-51(31-28-48)65-36-17-13-15-20-40-69-58(62)6-3)33-35-56(54)67-38-19-14-12-18-37-66-52-32-29-49-42-46(24-26-50(49)44-52)22-23-47-25-34-57(55(61)43-47)68-39-16-10-8-5-2/h6,24-35,42-45H,3-5,7-21,36-41H2,1-2H3
InChIKeyBTNGUQLGJCHXDM-UHFFFAOYSA-N
XLogP14.37
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.22
LogP ≤ 514.37
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'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The IUPAC name of heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (CID 20730928) is heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.
What is the SMILES notation for heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The canonical SMILES for heptyl 2-[6-[6-[2-(3-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)c(F)c5)ccc4c3)c(C(=O)OCCCCCCC)c2)cc1.
What is the InChIKey of heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The InChIKey is BTNGUQLGJCHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71FO10/c1-4-7-9-11-21-41-70-60(64)54-45-53(71-59(63)48-27-30-51(31-28-48)65-36-17-13-15-20-40-69-58(62)6-3)33-35-56(54)67-38-19-14-12-18-37-66-52-32-29-49-42-46(24-26-50(49)44-52)22-23-47-25-34-57(55(61)43-47)68-39-16-10-8-5-2/h6,24-35,42-45H,3-5,7-21,36-41H2,1-2H3.
What are the key properties of heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate has a molecular weight of 971.22 g/mol, XLogP of 14.37, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[6-[6-[2-(3-fluoro-4-hexoxyphenyl)ethynyl]naphthalen-2-yl]oxyhexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 20730928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).