ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H27ClFNO3 — CID 134390630

IUPACethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CF)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClFNO3/c1-6-30-24(29)23(31-25(3,4)5)21-15(2)13-20-19(12-11-18(14-27)28-20)22(21)16-7-9-17(26)10-8-16/h7-13,23H,6,14H2,1-5H3/t23-/m0/s1
InChIKeyLSYYAGRVUMAAIP-QHCPKHFHSA-N
MW443.95 g/mol
LogP6.75
Rot. Bonds6

About ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134390630) has the molecular formula C25H27ClFNO3 and a molecular weight of 443.95 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID134390630
Molecular FormulaC25H27ClFNO3
Molecular Weight443.95 g/mol
Exact Mass443.17
IUPAC Nameethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CF)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClFNO3/c1-6-30-24(29)23(31-25(3,4)5)21-15(2)13-20-19(12-11-18(14-27)28-20)22(21)16-7-9-17(26)10-8-16/h7-13,23H,6,14H2,1-5H3/t23-/m0/s1
InChIKeyLSYYAGRVUMAAIP-QHCPKHFHSA-N
XLogP6.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

CID 44199170
CID 44199170
CID 49770455
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CID 49804783
CID 49804783
CID 69673878
CID 69673878
CID 1635339
CID 1635339
CID 902601
CID 902601
CID 1738668
CID 1738668
CID 1980705
CID 1980705
CID 44199043
CID 44199043
CID 44199044
CID 44199044
CID 44199045
CID 44199045
CID 49770452
CID 49770452

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134390630) is ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CF)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LSYYAGRVUMAAIP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClFNO3/c1-6-30-24(29)23(31-25(3,4)5)21-15(2)13-20-19(12-11-18(14-27)28-20)22(21)16-7-9-17(26)10-8-16/h7-13,23H,6,14H2,1-5H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 443.95 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(fluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134390630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).