(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene

C33H32O7 — CID 144875479

IUPAC(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3cc(C=O)ccc3c2)cc1.COc1ccc(C)cc1C
InChIInChI=1S/C24H20O6.C9H12O/c1-2-23(26)29-13-3-12-28-21-9-6-18(7-10-21)24(27)30-22-11-8-19-14-17(16-25)4-5-20(19)15-22;1-7-4-5-9(10-3)8(2)6-7/h2,4-11,14-16H,1,3,12-13H2;4-6H,1-3H3
InChIKeyQGCXAQHDKDEPBU-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.68
Rot. Bonds10

About (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene

(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene (PubChem CID 144875479) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene.

Molecular Properties

Compound Name(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene
PubChem CID144875479
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3cc(C=O)ccc3c2)cc1.COc1ccc(C)cc1C
InChIInChI=1S/C24H20O6.C9H12O/c1-2-23(26)29-13-3-12-28-21-9-6-18(7-10-21)24(27)30-22-11-8-19-14-17(16-25)4-5-20(19)15-22;1-7-4-5-9(10-3)8(2)6-7/h2,4-11,14-16H,1,3,12-13H2;4-6H,1-3H3
InChIKeyQGCXAQHDKDEPBU-UHFFFAOYSA-N
XLogP6.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene
CID 145123330
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 161234150
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407

Frequently Asked Questions

What is the IUPAC name of (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene?
The IUPAC name of (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene (CID 144875479) is (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene.
What is the SMILES notation for (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene?
The canonical SMILES for (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3cc(C=O)ccc3c2)cc1.COc1ccc(C)cc1C.
What is the InChIKey of (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene?
The InChIKey is QGCXAQHDKDEPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O6.C9H12O/c1-2-23(26)29-13-3-12-28-21-9-6-18(7-10-21)24(27)30-22-11-8-19-14-17(16-25)4-5-20(19)15-22;1-7-4-5-9(10-3)8(2)6-7/h2,4-11,14-16H,1,3,12-13H2;4-6H,1-3H3.
What are the key properties of (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene?
(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene has a molecular weight of 540.61 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene is sourced from PubChem (CID 144875479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).