(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate

C26H26O5 — CID 90050408

IUPAC(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc2cc(C(=O)Oc3ccc(C)cc3C)ccc2c1
InChIInChI=1S/C26H26O5/c1-4-25(27)30-14-6-5-13-29-23-11-10-20-16-22(9-8-21(20)17-23)26(28)31-24-12-7-18(2)15-19(24)3/h4,7-12,15-17H,1,5-6,13-14H2,2-3H3
InChIKeyVELIEMSXXYFXDZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.56
Rot. Bonds9

About (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate

(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate (PubChem CID 90050408) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
PubChem CID90050408
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc2cc(C(=O)Oc3ccc(C)cc3C)ccc2c1
InChIInChI=1S/C26H26O5/c1-4-25(27)30-14-6-5-13-29-23-11-10-20-16-22(9-8-21(20)17-23)26(28)31-24-12-7-18(2)15-19(24)3/h4,7-12,15-17H,1,5-6,13-14H2,2-3H3
InChIKeyVELIEMSXXYFXDZ-UHFFFAOYSA-N
XLogP5.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.56
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

[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 123854949
[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
CID 59582810
[3-methyl-4-[3-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 3-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122390183
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58141855
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate (CID 90050408) is (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCOc1ccc2cc(C(=O)Oc3ccc(C)cc3C)ccc2c1.
What is the InChIKey of (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate?
The InChIKey is VELIEMSXXYFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-4-25(27)30-14-6-5-13-29-23-11-10-20-16-22(9-8-21(20)17-23)26(28)31-24-12-7-18(2)15-19(24)3/h4,7-12,15-17H,1,5-6,13-14H2,2-3H3.
What are the key properties of (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate?
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 90050408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).