phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate

C33H40O5 — CID 100974126

IUPACphenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccccc3)ccc2c1
InChIInChI=1S/C33H40O5/c1-26(2)32(34)37-23-15-10-8-6-4-3-5-7-9-14-22-36-31-21-20-27-24-29(19-18-28(27)25-31)33(35)38-30-16-12-11-13-17-30/h11-13,16-21,24-25H,1,3-10,14-15,22-23H2,2H3
InChIKeyVKSYCSJVCGLCRH-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.46
Rot. Bonds17

About phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate

phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate (PubChem CID 100974126) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
PubChem CID100974126
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Namephenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccccc3)ccc2c1
InChIInChI=1S/C33H40O5/c1-26(2)32(34)37-23-15-10-8-6-4-3-5-7-9-14-22-36-31-21-20-27-24-29(19-18-28(27)25-31)33(35)38-30-16-12-11-13-17-30/h11-13,16-21,24-25H,1,3-10,14-15,22-23H2,2H3
InChIKeyVKSYCSJVCGLCRH-UHFFFAOYSA-N
XLogP8.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.46
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'}

Analyze phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
(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
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[(3R,4R)-1-methyl-4-[6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carbonyl]oxy-2,5-dioxopyrrolidin-3-yl] 6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carboxylate
CID 58250492
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410
[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58141873
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763

Frequently Asked Questions

What is the IUPAC name of phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate?
The IUPAC name of phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate (CID 100974126) is phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate?
The canonical SMILES for phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate is C=C(C)C(=O)OCCCCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccccc3)ccc2c1.
What is the InChIKey of phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate?
The InChIKey is VKSYCSJVCGLCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-26(2)32(34)37-23-15-10-8-6-4-3-5-7-9-14-22-36-31-21-20-27-24-29(19-18-28(27)25-31)33(35)38-30-16-12-11-13-17-30/h11-13,16-21,24-25H,1,3-10,14-15,22-23H2,2H3.
What are the key properties of phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate?
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 8.46, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 100974126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).