N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide

C35H41NO3 — CID 69291416

IUPACN-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(C#CC(O)c2cc(OCc3ccc(C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C35H41NO3/c1-8-36(7)33(38)27-16-13-25(14-17-27)15-18-30(37)28-21-29-32(35(5,6)20-19-34(29,3)4)31(22-28)39-23-26-11-9-24(2)10-12-26/h9-14,16-17,21-22,30,37H,8,19-20,23H2,1-7H3
InChIKeyKOKRSDUPZMRJIJ-UHFFFAOYSA-N
MW523.72 g/mol
LogP7.10
Rot. Bonds6

About N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide

N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide (PubChem CID 69291416) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide
PubChem CID69291416
Molecular FormulaC35H41NO3
Molecular Weight523.72 g/mol
Exact Mass523.31
IUPAC NameN-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(C#CC(O)c2cc(OCc3ccc(C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C35H41NO3/c1-8-36(7)33(38)27-16-13-25(14-17-27)15-18-30(37)28-21-29-32(35(5,6)20-19-34(29,3)4)31(22-28)39-23-26-11-9-24(2)10-12-26/h9-14,16-17,21-22,30,37H,8,19-20,23H2,1-7H3
InChIKeyKOKRSDUPZMRJIJ-UHFFFAOYSA-N
XLogP7.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide
CID 69291405
4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 11751309
4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67020688
methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
CID 86599538
7-ethynylselanyl-1,1,4,4-tetramethyl-5-[(4-methylphenyl)methoxy]-2,3-dihydronaphthalene
CID 141078996
4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid
CID 69073874
4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67020865
methyl 6-[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]naphthalene-2-carboxylate
CID 69292514
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide
CID 10050733
methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
CID 86599534
4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67020673

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide?
The IUPAC name of N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide (CID 69291416) is N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide?
The canonical SMILES for N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide is CCN(C)C(=O)c1ccc(C#CC(O)c2cc(OCc3ccc(C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide?
The InChIKey is KOKRSDUPZMRJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO3/c1-8-36(7)33(38)27-16-13-25(14-17-27)15-18-30(37)28-21-29-32(35(5,6)20-19-34(29,3)4)31(22-28)39-23-26-11-9-24(2)10-12-26/h9-14,16-17,21-22,30,37H,8,19-20,23H2,1-7H3.
What are the key properties of N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide?
N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide has a molecular weight of 523.72 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide is sourced from PubChem (CID 69291416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).