ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate

C25H28O5 — CID 90757798

IUPACethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)cc2c1.CCOC(C)=O
InChIInChI=1S/C21H20O3.C4H8O2/c1-3-23-21(22)18-11-15(2)20-10-9-19(13-17(20)12-18)24-14-16-7-5-4-6-8-16;1-3-6-4(2)5/h4-13H,3,14H2,1-2H3;3H2,1-2H3
InChIKeyJLRSBTVYGUEESA-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.47
Rot. Bonds6

About ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate

ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate (PubChem CID 90757798) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
PubChem CID90757798
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Nameethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)cc2c1.CCOC(C)=O
InChIInChI=1S/C21H20O3.C4H8O2/c1-3-23-21(22)18-11-15(2)20-10-9-19(13-17(20)12-18)24-14-16-7-5-4-6-8-16;1-3-6-4(2)5/h4-13H,3,14H2,1-2H3;3H2,1-2H3
InChIKeyJLRSBTVYGUEESA-UHFFFAOYSA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
ethyl acetate;4-methoxyphenol;1-methoxy-4-phenylmethoxybenzene;molecular iodine;4-phenylmethoxyphenol;hydroiodide
CID 158855139
ethyl 4-acetyloxy-7-methoxynaphthalene-2-carboxylate
CID 14971234
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 6-acetyl-4-phenylmethoxypyridine-2-carboxylate
CID 90294474
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
The IUPAC name of ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate (CID 90757798) is ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate.
What is the SMILES notation for ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
The canonical SMILES for ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate is CCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)cc2c1.CCOC(C)=O.
What is the InChIKey of ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
The InChIKey is JLRSBTVYGUEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3.C4H8O2/c1-3-23-21(22)18-11-15(2)20-10-9-19(13-17(20)12-18)24-14-16-7-5-4-6-8-16;1-3-6-4(2)5/h4-13H,3,14H2,1-2H3;3H2,1-2H3.
What are the key properties of ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate has a molecular weight of 408.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 90757798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).