[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C49H50O11 — CID 59582800

IUPAC[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)CC)c3)ccc2c1
InChIInChI=1S/C49H50O11/c1-4-44(50)43-33-42(59-48(53)38-17-15-36-31-40(21-19-34(36)29-38)55-25-11-7-9-13-27-57-46(51)5-2)23-24-45(43)60-49(54)39-18-16-37-32-41(22-20-35(37)30-39)56-26-12-8-10-14-28-58-47(52)6-3/h5-6,15-24,29-33H,2-4,7-14,25-28H2,1H3
InChIKeyCUYIPIVINTVSGL-UHFFFAOYSA-N
MW814.93 g/mol
LogP10.36
Rot. Bonds24

About [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 59582800) has the molecular formula C49H50O11 and a molecular weight of 814.93 g/mol. Its IUPAC name is [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
PubChem CID59582800
Molecular FormulaC49H50O11
Molecular Weight814.93 g/mol
Exact Mass814.34
IUPAC Name[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)CC)c3)ccc2c1
InChIInChI=1S/C49H50O11/c1-4-44(50)43-33-42(59-48(53)38-17-15-36-31-40(21-19-34(36)29-38)55-25-11-7-9-13-27-57-46(51)5-2)23-24-45(43)60-49(54)39-18-16-37-32-41(22-20-35(37)30-39)56-26-12-8-10-14-28-58-47(52)6-3/h5-6,15-24,29-33H,2-4,7-14,25-28H2,1H3
InChIKeyCUYIPIVINTVSGL-UHFFFAOYSA-N
XLogP10.36
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
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
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754

Frequently Asked Questions

What is the IUPAC name of [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 59582800) is [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)CC)c3)ccc2c1.
What is the InChIKey of [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is CUYIPIVINTVSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50O11/c1-4-44(50)43-33-42(59-48(53)38-17-15-36-31-40(21-19-34(36)29-38)55-25-11-7-9-13-27-57-46(51)5-2)23-24-45(43)60-49(54)39-18-16-37-32-41(22-20-35(37)30-39)56-26-12-8-10-14-28-58-47(52)6-3/h5-6,15-24,29-33H,2-4,7-14,25-28H2,1H3.
What are the key properties of [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 814.93 g/mol, XLogP of 10.36, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59582800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).