(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene

C33H31NO7 — CID 145123330

IUPAC(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.[H]/N=C/c1cc(C(=O)Oc2ccc3cc(C=O)ccc3c2)ccc1OCCCOC(=O)C=C
InChIInChI=1S/C25H21NO6.C8H10O/c1-2-24(28)31-11-3-10-30-23-9-7-20(13-21(23)15-26)25(29)32-22-8-6-18-12-17(16-27)4-5-19(18)14-22;1-7-3-5-8(9-2)6-4-7/h2,4-9,12-16,26H,1,3,10-11H2;3-6H,1-2H3/b26-15+;
InChIKeyUBKLKSANOPYOGS-UUXIZDQESA-N
MW553.61 g/mol
LogP6.37
Rot. Bonds11

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

(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene (PubChem CID 145123330) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene
PubChem CID145123330
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.[H]/N=C/c1cc(C(=O)Oc2ccc3cc(C=O)ccc3c2)ccc1OCCCOC(=O)C=C
InChIInChI=1S/C25H21NO6.C8H10O/c1-2-24(28)31-11-3-10-30-23-9-7-20(13-21(23)15-26)25(29)32-22-8-6-18-12-17(16-27)4-5-19(18)14-22;1-7-3-5-8(9-2)6-4-7/h2,4-9,12-16,26H,1,3,10-11H2;3-6H,1-2H3/b26-15+;
InChIKeyUBKLKSANOPYOGS-UUXIZDQESA-N
XLogP6.37
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene
CID 144875479
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 123854949
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112

Frequently Asked Questions

What is the IUPAC name of (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene?
The IUPAC name of (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene (CID 145123330) is (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene.
What is the SMILES notation for (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene?
The canonical SMILES for (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene is COc1ccc(C)cc1.[H]/N=C/c1cc(C(=O)Oc2ccc3cc(C=O)ccc3c2)ccc1OCCCOC(=O)C=C.
What is the InChIKey of (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene?
The InChIKey is UBKLKSANOPYOGS-UUXIZDQESA-N. The full InChI is InChI=1S/C25H21NO6.C8H10O/c1-2-24(28)31-11-3-10-30-23-9-7-20(13-21(23)15-26)25(29)32-22-8-6-18-12-17(16-27)4-5-19(18)14-22;1-7-3-5-8(9-2)6-4-7/h2,4-9,12-16,26H,1,3,10-11H2;3-6H,1-2H3/b26-15+;.
What are the key properties of (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene?
(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene has a molecular weight of 553.61 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene is sourced from PubChem (CID 145123330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).