[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate

C33H32O8 — CID 90393287

IUPAC[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCOc1ccc2cc(C(=O)Oc3ccc(C(OO)c4ccc(CC)cc4)cc3CO)ccc2c1
InChIInChI=1S/C33H32O8/c1-3-22-6-8-23(9-7-22)32(41-37)26-13-15-30(28(19-26)21-34)40-33(36)27-11-10-25-20-29(14-12-24(25)18-27)38-16-5-17-39-31(35)4-2/h4,6-15,18-20,32,34,37H,2-3,5,16-17,21H2,1H3
InChIKeySOUUMDKIBMLJQJ-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.19
Rot. Bonds13

About [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate

[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate (PubChem CID 90393287) has the molecular formula C33H32O8 and a molecular weight of 556.61 g/mol. Its IUPAC name is [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate
PubChem CID90393287
Molecular FormulaC33H32O8
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC Name[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCOc1ccc2cc(C(=O)Oc3ccc(C(OO)c4ccc(CC)cc4)cc3CO)ccc2c1
InChIInChI=1S/C33H32O8/c1-3-22-6-8-23(9-7-22)32(41-37)26-13-15-30(28(19-26)21-34)40-33(36)27-11-10-25-20-29(14-12-24(25)18-27)38-16-5-17-39-31(35)4-2/h4,6-15,18-20,32,34,37H,2-3,5,16-17,21H2,1H3
InChIKeySOUUMDKIBMLJQJ-UHFFFAOYSA-N
XLogP6.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
CID 158543500
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
[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
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate (CID 90393287) is [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCOc1ccc2cc(C(=O)Oc3ccc(C(OO)c4ccc(CC)cc4)cc3CO)ccc2c1.
What is the InChIKey of [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate?
The InChIKey is SOUUMDKIBMLJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O8/c1-3-22-6-8-23(9-7-22)32(41-37)26-13-15-30(28(19-26)21-34)40-33(36)27-11-10-25-20-29(14-12-24(25)18-27)38-16-5-17-39-31(35)4-2/h4,6-15,18-20,32,34,37H,2-3,5,16-17,21H2,1H3.
What are the key properties of [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate?
[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 90393287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).