2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C24H21ClF2N2O2 — CID 67458154

IUPAC2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H21ClF2N2O2/c1-24(2)12-15-9-14(23(30)31)4-7-19(15)29-22(24)13-3-6-18(27)21(10-13)28-20-8-5-16(26)11-17(20)25/h3-11,22,28-29H,12H2,1-2H3,(H,30,31)
InChIKeyHCEXVMPPFFYING-UHFFFAOYSA-N
MW442.89 g/mol
LogP6.80
Rot. Bonds4

About 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 67458154) has the molecular formula C24H21ClF2N2O2 and a molecular weight of 442.89 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID67458154
Molecular FormulaC24H21ClF2N2O2
Molecular Weight442.89 g/mol
Exact Mass442.13
IUPAC Name2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H21ClF2N2O2/c1-24(2)12-15-9-14(23(30)31)4-7-19(15)29-22(24)13-3-6-18(27)21(10-13)28-20-8-5-16(26)11-17(20)25/h3-11,22,28-29H,12H2,1-2H3,(H,30,31)
InChIKeyHCEXVMPPFFYING-UHFFFAOYSA-N
XLogP6.80
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.89
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 67458154) is 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is HCEXVMPPFFYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O2/c1-24(2)12-15-9-14(23(30)31)4-7-19(15)29-22(24)13-3-6-18(27)21(10-13)28-20-8-5-16(26)11-17(20)25/h3-11,22,28-29H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 442.89 g/mol, XLogP of 6.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 67458154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).