[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate

C44H38O12 — CID 118244601

IUPAC[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)CCCCOC(=O)C=C)ccc5c4)cc3)ccc2c1
InChIInChI=1S/C44H38O12/c1-3-39(45)51-23-7-5-9-41(47)53-37-17-15-29-25-33(13-11-31(29)27-37)43(49)55-35-19-21-36(22-20-35)56-44(50)34-14-12-32-28-38(18-16-30(32)26-34)54-42(48)10-6-8-24-52-40(46)4-2/h3-4,11-22,25-28H,1-2,5-10,23-24H2
InChIKeyBHYUAKXTJSLZNF-UHFFFAOYSA-N
MW758.78 g/mol
LogP8.04
Rot. Bonds18

About [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate

[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate (PubChem CID 118244601) has the molecular formula C44H38O12 and a molecular weight of 758.78 g/mol. Its IUPAC name is [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
PubChem CID118244601
Molecular FormulaC44H38O12
Molecular Weight758.78 g/mol
Exact Mass758.24
IUPAC Name[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)CCCCOC(=O)C=C)ccc5c4)cc3)ccc2c1
InChIInChI=1S/C44H38O12/c1-3-39(45)51-23-7-5-9-41(47)53-37-17-15-29-25-33(13-11-31(29)27-37)43(49)55-35-19-21-36(22-20-35)56-44(50)34-14-12-32-28-38(18-16-30(32)26-34)54-42(48)10-6-8-24-52-40(46)4-2/h3-4,11-22,25-28H,1-2,5-10,23-24H2
InChIKeyBHYUAKXTJSLZNF-UHFFFAOYSA-N
XLogP8.04
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.78
LogP ≤ 58.04
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-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
CID 59582810
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 123854949
[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 58330733
[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 90048603
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 59609237
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
[6-(4-hex-5-enoyloxybenzoyl)oxynaphthalen-2-yl] 4-hex-5-enoyloxybenzoate
CID 164792083
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
[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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717

Frequently Asked Questions

What is the IUPAC name of [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate (CID 118244601) is [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)CCCCOC(=O)C=C)ccc5c4)cc3)ccc2c1.
What is the InChIKey of [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate?
The InChIKey is BHYUAKXTJSLZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O12/c1-3-39(45)51-23-7-5-9-41(47)53-37-17-15-29-25-33(13-11-31(29)27-37)43(49)55-35-19-21-36(22-20-35)56-44(50)34-14-12-32-28-38(18-16-30(32)26-34)54-42(48)10-6-8-24-52-40(46)4-2/h3-4,11-22,25-28H,1-2,5-10,23-24H2.
What are the key properties of [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate?
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate has a molecular weight of 758.78 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 118244601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).