[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate

C43H36O12 — CID 59582810

IUPAC[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)COC(=O)C=C)ccc5c4)cc3C)ccc2c1
InChIInChI=1S/C43H36O12/c1-4-38(44)50-20-8-6-7-9-40(46)52-35-16-14-29-23-33(13-11-30(29)24-35)43(49)55-37-19-18-34(21-27(37)3)54-42(48)32-12-10-31-25-36(17-15-28(31)22-32)53-41(47)26-51-39(45)5-2/h4-5,10-19,21-25H,1-2,6-9,20,26H2,3H3
InChIKeyMIDYAAOMSZULCH-UHFFFAOYSA-N
MW744.75 g/mol
LogP7.57
Rot. Bonds16

About [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate

[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate (PubChem CID 59582810) has the molecular formula C43H36O12 and a molecular weight of 744.75 g/mol. Its IUPAC name is [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
PubChem CID59582810
Molecular FormulaC43H36O12
Molecular Weight744.75 g/mol
Exact Mass744.22
IUPAC Name[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)COC(=O)C=C)ccc5c4)cc3C)ccc2c1
InChIInChI=1S/C43H36O12/c1-4-38(44)50-20-8-6-7-9-40(46)52-35-16-14-29-23-33(13-11-30(29)24-35)43(49)55-37-19-18-34(21-27(37)3)54-42(48)32-12-10-31-25-36(17-15-28(31)22-32)53-41(47)26-51-39(45)5-2/h4-5,10-19,21-25H,1-2,6-9,20,26H2,3H3
InChIKeyMIDYAAOMSZULCH-UHFFFAOYSA-N
XLogP7.57
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 59609237
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[4-[4-(6-bromohexanoyloxy)benzoyl]oxy-3-methylphenyl] 4-(6-bromohexanoyloxy)benzoate;[4-[4-(6-bromohexanoyloxy)benzoyl]oxy-3-methylphenyl] 4-pentanoyloxybenzoate;[3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-(6-bromohexanoyloxy)benzoate;bis([3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-pentanoyloxybenzoate);[3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxyphenyl] 4-pentanoyloxybenzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 159386034
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
[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
[3-methyl-4-[3-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 3-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122390183
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate?
The IUPAC name of [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate (CID 59582810) is [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate is C=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)COC(=O)C=C)ccc5c4)cc3C)ccc2c1.
What is the InChIKey of [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate?
The InChIKey is MIDYAAOMSZULCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O12/c1-4-38(44)50-20-8-6-7-9-40(46)52-35-16-14-29-23-33(13-11-30(29)24-35)43(49)55-37-19-18-34(21-27(37)3)54-42(48)32-12-10-31-25-36(17-15-28(31)22-32)53-41(47)26-51-39(45)5-2/h4-5,10-19,21-25H,1-2,6-9,20,26H2,3H3.
What are the key properties of [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate?
[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate has a molecular weight of 744.75 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 59582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).