(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C28H30O5 — CID 58693221

IUPAC(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C)c3ccccc23)cc1
InChIInChI=1S/C28H30O5/c1-20(2)27(29)32-19-9-5-4-8-18-31-23-15-13-22(14-16-23)28(30)33-26-17-12-21(3)24-10-6-7-11-25(24)26/h6-7,10-17H,1,4-5,8-9,18-19H2,2-3H3
InChIKeyVTWOIIGUWIDVBW-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.43
Rot. Bonds11

About (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 58693221) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID58693221
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C)c3ccccc23)cc1
InChIInChI=1S/C28H30O5/c1-20(2)27(29)32-19-9-5-4-8-18-31-23-15-13-22(14-16-23)28(30)33-26-17-12-21(3)24-10-6-7-11-25(24)26/h6-7,10-17H,1,4-5,8-9,18-19H2,2-3H3
InChIKeyVTWOIIGUWIDVBW-UHFFFAOYSA-N
XLogP6.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 155899398
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540

Frequently Asked Questions

What is the IUPAC name of (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 58693221) is (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C)c3ccccc23)cc1.
What is the InChIKey of (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is VTWOIIGUWIDVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5/c1-20(2)27(29)32-19-9-5-4-8-18-31-23-15-13-22(14-16-23)28(30)33-26-17-12-21(3)24-10-6-7-11-25(24)26/h6-7,10-17H,1,4-5,8-9,18-19H2,2-3H3.
What are the key properties of (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 446.54 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 58693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).