[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate

C49H62O8 — CID 139527246

IUPAC[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc2cc(C#Cc3ccc(OC(=O)C4CCC(OCCCCCCCCCOC(=O)C=C)CC4)cc3)ccc2c1
InChIInChI=1S/C49H62O8/c1-3-47(50)55-35-17-13-9-5-7-11-15-33-53-44-30-25-41(26-31-44)49(52)57-45-28-22-39(23-29-45)19-20-40-21-24-43-38-46(32-27-42(43)37-40)54-34-16-12-8-6-10-14-18-36-56-48(51)4-2/h3-4,21-24,27-29,32,37-38,41,44H,1-2,5-18,25-26,30-31,33-36H2
InChIKeyNFJKTEFMPYYTOM-UHFFFAOYSA-N
MW779.03 g/mol
LogP11.02
Rot. Bonds26

About [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate

[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate (PubChem CID 139527246) has the molecular formula C49H62O8 and a molecular weight of 779.03 g/mol. Its IUPAC name is [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
PubChem CID139527246
Molecular FormulaC49H62O8
Molecular Weight779.03 g/mol
Exact Mass778.44
IUPAC Name[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc2cc(C#Cc3ccc(OC(=O)C4CCC(OCCCCCCCCCOC(=O)C=C)CC4)cc3)ccc2c1
InChIInChI=1S/C49H62O8/c1-3-47(50)55-35-17-13-9-5-7-11-15-33-53-44-30-25-41(26-31-44)49(52)57-45-28-22-39(23-29-45)19-20-40-21-24-43-38-46(32-27-42(43)37-40)54-34-16-12-8-6-10-14-18-36-56-48(51)4-2/h3-4,21-24,27-29,32,37-38,41,44H,1-2,5-18,25-26,30-31,33-36H2
InChIKeyNFJKTEFMPYYTOM-UHFFFAOYSA-N
XLogP11.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
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
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate
CID 168747210

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate (CID 139527246) is [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCCCCOc1ccc2cc(C#Cc3ccc(OC(=O)C4CCC(OCCCCCCCCCOC(=O)C=C)CC4)cc3)ccc2c1.
What is the InChIKey of [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate?
The InChIKey is NFJKTEFMPYYTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62O8/c1-3-47(50)55-35-17-13-9-5-7-11-15-33-53-44-30-25-41(26-31-44)49(52)57-45-28-22-39(23-29-45)19-20-40-21-24-43-38-46(32-27-42(43)37-40)54-34-16-12-8-6-10-14-18-36-56-48(51)4-2/h3-4,21-24,27-29,32,37-38,41,44H,1-2,5-18,25-26,30-31,33-36H2.
What are the key properties of [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate?
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate has a molecular weight of 779.03 g/mol, XLogP of 11.02, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 139527246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).