methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate

C26H33NO3 — CID 143004657

IUPACmethyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate
SMILESCCOc1cc2c(cc1/C(=N/C)c1ccc(C(=O)OC)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO3/c1-8-30-22-16-21-20(25(2,3)13-14-26(21,4)5)15-19(22)23(27-6)17-9-11-18(12-10-17)24(28)29-7/h9-12,15-16H,8,13-14H2,1-7H3/b27-23+
InChIKeyWGEFOSCFDQADGD-SLEBQGDGSA-N
MW407.55 g/mol
LogP5.69
Rot. Bonds5

About methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate

methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate (PubChem CID 143004657) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate
PubChem CID143004657
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Namemethyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate
SMILESCCOc1cc2c(cc1/C(=N/C)c1ccc(C(=O)OC)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO3/c1-8-30-22-16-21-20(25(2,3)13-14-26(21,4)5)15-19(22)23(27-6)17-9-11-18(12-10-17)24(28)29-7/h9-12,15-16H,8,13-14H2,1-7H3/b27-23+
InChIKeyWGEFOSCFDQADGD-SLEBQGDGSA-N
XLogP5.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
CID 127024144
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 143004648
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098

Frequently Asked Questions

What is the IUPAC name of methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate?
The IUPAC name of methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate (CID 143004657) is methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate?
The canonical SMILES for methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate is CCOc1cc2c(cc1/C(=N/C)c1ccc(C(=O)OC)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate?
The InChIKey is WGEFOSCFDQADGD-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H33NO3/c1-8-30-22-16-21-20(25(2,3)13-14-26(21,4)5)15-19(22)23(27-6)17-9-11-18(12-10-17)24(28)29-7/h9-12,15-16H,8,13-14H2,1-7H3/b27-23+.
What are the key properties of methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate?
methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate has a molecular weight of 407.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 143004657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).