6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid

C29H21Cl2FN2O4 — CID 53318758

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)nc3cc2F)cc1
InChIInChI=1S/C29H21Cl2FN2O4/c1-15(2)28-20(27(34-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)19-12-17-8-11-24(29(35)36)33-25(17)13-23(19)32/h3-13,15H,14H2,1-2H3,(H,35,36)
InChIKeyRSPVGFVKVVHGQD-UHFFFAOYSA-N
MW551.40 g/mol
LogP8.40
Rot. Bonds7

About 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid (PubChem CID 53318758) has the molecular formula C29H21Cl2FN2O4 and a molecular weight of 551.40 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid
PubChem CID53318758
Molecular FormulaC29H21Cl2FN2O4
Molecular Weight551.40 g/mol
Exact Mass550.09
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)nc3cc2F)cc1
InChIInChI=1S/C29H21Cl2FN2O4/c1-15(2)28-20(27(34-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)19-12-17-8-11-24(29(35)36)33-25(17)13-23(19)32/h3-13,15H,14H2,1-2H3,(H,35,36)
InChIKeyRSPVGFVKVVHGQD-UHFFFAOYSA-N
XLogP8.40
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid (CID 53318758) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)nc3cc2F)cc1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid?
The InChIKey is RSPVGFVKVVHGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2FN2O4/c1-15(2)28-20(27(34-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)19-12-17-8-11-24(29(35)36)33-25(17)13-23(19)32/h3-13,15H,14H2,1-2H3,(H,35,36).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid has a molecular weight of 551.40 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-7-fluoroquinoline-2-carboxylic acid is sourced from PubChem (CID 53318758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).