ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C42H37F3O9S — CID 91165769

IUPACethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)cc2c1.CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C21H17F3O6S.C21H20O3/c1-2-28-20(25)16-10-15-11-17(29-13-14-6-4-3-5-7-14)8-9-18(15)19(12-16)30-31(26,27)21(22,23)24;1-3-23-21(22)18-11-15(2)20-10-9-19(13-17(20)12-18)24-14-16-7-5-4-6-8-16/h3-12H,2,13H2,1H3;4-13H,3,14H2,1-2H3
InChIKeyMJJOIMLONWXKRD-UHFFFAOYSA-N
MW774.81 g/mol
LogP9.73
Rot. Bonds12

About ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 91165769) has the molecular formula C42H37F3O9S and a molecular weight of 774.81 g/mol. Its IUPAC name is ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID91165769
Molecular FormulaC42H37F3O9S
Molecular Weight774.81 g/mol
Exact Mass774.21
IUPAC Nameethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)cc2c1.CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C21H17F3O6S.C21H20O3/c1-2-28-20(25)16-10-15-11-17(29-13-14-6-4-3-5-7-14)8-9-18(15)19(12-16)30-31(26,27)21(22,23)24;1-3-23-21(22)18-11-15(2)20-10-9-19(13-17(20)12-18)24-14-16-7-5-4-6-8-16/h3-12H,2,13H2,1H3;4-13H,3,14H2,1-2H3
InChIKeyMJJOIMLONWXKRD-UHFFFAOYSA-N
XLogP9.73
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.81
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

7-(3-(4-methoxytetrahydro-2H-pyran-4-yl)benzyloxy)-4-phenylnaphtho[2,3-c]furan-1(3H)-one
CID 9805176
4-(Benzyloxy)-7-(2,6-dimethylbenzyloxy)-2-naphthoic acid
CID 54583936
1,6,7,12-Tetra-t-butylphenoxyperylene-3,4,9,10-tetracarboxylic dianhydride, tech.
CID 12153961
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16,17-bis(decyloxy)-
CID 172825
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 70696996
methyl 2,5-bis[[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]methyl]benzoate
CID 137648375
Methyl 4-[4-(naphthalene-1-carbonyl)naphthalen-1-yl]oxybutanoate
CID 145953939
4-[(2-Methoxyphenyl)methoxy]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 127024734
4,4'-[(8,16-Dihydro-8,16-dioxodibenzo[a,j]perylene-2,10-diyl)dioxy]dibutyric acid
CID 9938325
1,8-Bis(3,24,31,37-tetraoxaoctacyclo[37.2.2.226,29.132,36.04,13.07,12.014,23.015,20]hexatetraconta-1(42),4(13),5,7,9,11,14(23),15,17,19,21,26,28,32,34,36(44),39(43),40,45-nonadecaen-34-ylmethoxy)anthracene-9,10-dione
CID 44445746
(4,5-Dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate
CID 71525049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 91165769) is ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)cc2c1.CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1.
What is the InChIKey of ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is MJJOIMLONWXKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O6S.C21H20O3/c1-2-28-20(25)16-10-15-11-17(29-13-14-6-4-3-5-7-14)8-9-18(15)19(12-16)30-31(26,27)21(22,23)24;1-3-23-21(22)18-11-15(2)20-10-9-19(13-17(20)12-18)24-14-16-7-5-4-6-8-16/h3-12H,2,13H2,1H3;4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 774.81 g/mol, XLogP of 9.73, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 91165769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).