ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate

C30H30FNO3 — CID 169256248

IUPACethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2C)nc2ccc(F)cc2c1OCc1ccccc1
InChIInChI=1S/C30H30FNO3/c1-6-34-29(33)26-27(23-14-12-21(16-19(23)2)30(3,4)5)32-25-15-13-22(31)17-24(25)28(26)35-18-20-10-8-7-9-11-20/h7-17H,6,18H2,1-5H3
InChIKeyNPUXLXMEWSWAQS-UHFFFAOYSA-N
MW471.57 g/mol
LogP7.40
Rot. Bonds6

About ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate

ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate (PubChem CID 169256248) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate
PubChem CID169256248
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Nameethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2C)nc2ccc(F)cc2c1OCc1ccccc1
InChIInChI=1S/C30H30FNO3/c1-6-34-29(33)26-27(23-14-12-21(16-19(23)2)30(3,4)5)32-25-15-13-22(31)17-24(25)28(26)35-18-20-10-8-7-9-11-20/h7-17H,6,18H2,1-5H3
InChIKeyNPUXLXMEWSWAQS-UHFFFAOYSA-N
XLogP7.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 162343089
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
2-(4-tert-butyl-2-methylphenyl)-4-phenylmethoxyquinoline-5-carboxamide
CID 170409345
6-fluoro-2-(2-fluoro-4,5-dimethyl-3-phenylmethoxyphenyl)-1H-benzimidazole
CID 170036536
ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
CID 132546434
2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757
2-ethoxycarbonyl-6-fluoroquinolin-4-olate
CID 51421181
ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250843
ethyl 2-chloro-6-methyl-5-(2-oxoethyl)-4-phenylmethoxypyridine-3-carboxylate
CID 169250770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate (CID 169256248) is ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2C)nc2ccc(F)cc2c1OCc1ccccc1.
What is the InChIKey of ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is NPUXLXMEWSWAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-6-34-29(33)26-27(23-14-12-21(16-19(23)2)30(3,4)5)32-25-15-13-22(31)17-24(25)28(26)35-18-20-10-8-7-9-11-20/h7-17H,6,18H2,1-5H3.
What are the key properties of ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate?
ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-4-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 169256248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).