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

C30H23Cl2NO4 — CID 24739171

IUPAC7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)20-8-6-19-7-9-21(30(34)35)15-22(19)14-20/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKeyGSTNOFVRIRGPDE-UHFFFAOYSA-N
MW532.42 g/mol
LogP8.87
Rot. Bonds7

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

7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (PubChem CID 24739171) has the molecular formula C30H23Cl2NO4 and a molecular weight of 532.42 g/mol. Its IUPAC name is 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
PubChem CID24739171
Molecular FormulaC30H23Cl2NO4
Molecular Weight532.42 g/mol
Exact Mass531.10
IUPAC Name7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)20-8-6-19-7-9-21(30(34)35)15-22(19)14-20/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKeyGSTNOFVRIRGPDE-UHFFFAOYSA-N
XLogP8.87
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (CID 24739171) is 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The InChIKey is GSTNOFVRIRGPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)20-8-6-19-7-9-21(30(34)35)15-22(19)14-20/h3-15,17H,16H2,1-2H3,(H,34,35).
What are the key properties of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 532.42 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 24739171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).