3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid

C20H18Cl2FNO2 — CID 91173715

IUPAC3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid
SMILESCC1Cc2ccc(Cl)cc2N=C1CC(CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H18Cl2FNO2/c1-11-6-13-2-4-15(21)10-19(13)24-18(11)8-14(9-20(25)26)12-3-5-16(22)17(23)7-12/h2-5,7,10-11,14H,6,8-9H2,1H3,(H,25,26)
InChIKeyMRRRPBJVDPEFCK-UHFFFAOYSA-N
MW394.27 g/mol
LogP6.05
Rot. Bonds5

About 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid

3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid (PubChem CID 91173715) has the molecular formula C20H18Cl2FNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid
PubChem CID91173715
Molecular FormulaC20H18Cl2FNO2
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid
SMILESCC1Cc2ccc(Cl)cc2N=C1CC(CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H18Cl2FNO2/c1-11-6-13-2-4-15(21)10-19(13)24-18(11)8-14(9-20(25)26)12-3-5-16(22)17(23)7-12/h2-5,7,10-11,14H,6,8-9H2,1H3,(H,25,26)
InChIKeyMRRRPBJVDPEFCK-UHFFFAOYSA-N
XLogP6.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid (CID 91173715) is 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid is CC1Cc2ccc(Cl)cc2N=C1CC(CC(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid?
The InChIKey is MRRRPBJVDPEFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FNO2/c1-11-6-13-2-4-15(21)10-19(13)24-18(11)8-14(9-20(25)26)12-3-5-16(22)17(23)7-12/h2-5,7,10-11,14H,6,8-9H2,1H3,(H,25,26).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid?
3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid has a molecular weight of 394.27 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid is sourced from PubChem (CID 91173715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).