2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol

C27H27ClFN3O — CID 118658946

IUPAC2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol
SMILESCCc1cnc2cc(C)c(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(CN(C)C)cc1
InChIInChI=1S/C27H27ClFN3O/c1-5-18-14-30-25-10-16(2)21(19-11-23(28)27(33)24(29)12-19)13-22(25)26(18)31-20-8-6-17(7-9-20)15-32(3)4/h6-14,33H,5,15H2,1-4H3,(H,30,31)
InChIKeyTZFBKTCECWPCPR-UHFFFAOYSA-N
MW463.98 g/mol
LogP7.08
Rot. Bonds6

About 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol

2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol (PubChem CID 118658946) has the molecular formula C27H27ClFN3O and a molecular weight of 463.98 g/mol. Its IUPAC name is 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol
PubChem CID118658946
Molecular FormulaC27H27ClFN3O
Molecular Weight463.98 g/mol
Exact Mass463.18
IUPAC Name2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol
SMILESCCc1cnc2cc(C)c(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(CN(C)C)cc1
InChIInChI=1S/C27H27ClFN3O/c1-5-18-14-30-25-10-16(2)21(19-11-23(28)27(33)24(29)12-19)13-22(25)26(18)31-20-8-6-17(7-9-20)15-32(3)4/h6-14,33H,5,15H2,1-4H3,(H,30,31)
InChIKeyTZFBKTCECWPCPR-UHFFFAOYSA-N
XLogP7.08
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol?
The IUPAC name of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol (CID 118658946) is 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol.
What is the SMILES notation for 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol?
The canonical SMILES for 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol is CCc1cnc2cc(C)c(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(CN(C)C)cc1.
What is the InChIKey of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol?
The InChIKey is TZFBKTCECWPCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O/c1-5-18-14-30-25-10-16(2)21(19-11-23(28)27(33)24(29)12-19)13-22(25)26(18)31-20-8-6-17(7-9-20)15-32(3)4/h6-14,33H,5,15H2,1-4H3,(H,30,31).
What are the key properties of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol?
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol has a molecular weight of 463.98 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-ethyl-7-methylquinolin-6-yl]-6-fluorophenol is sourced from PubChem (CID 118658946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).