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

C30H23Cl2NO4 — CID 69254656

IUPAC7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C30H23Cl2NO4/c1-2-4-27-24(29(33-37-27)28-25(31)5-3-6-26(28)32)17-36-23-13-11-18(12-14-23)20-9-7-19-8-10-21(30(34)35)16-22(19)15-20/h3,5-16H,2,4,17H2,1H3,(H,34,35)
InChIKeyLRLLUCYXWYLTOP-UHFFFAOYSA-N
MW532.42 g/mol
LogP8.70
Rot. Bonds8

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

7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (PubChem CID 69254656) 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-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
PubChem CID69254656
Molecular FormulaC30H23Cl2NO4
Molecular Weight532.42 g/mol
Exact Mass531.10
IUPAC Name7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C30H23Cl2NO4/c1-2-4-27-24(29(33-37-27)28-25(31)5-3-6-26(28)32)17-36-23-13-11-18(12-14-23)20-9-7-19-8-10-21(30(34)35)16-22(19)15-20/h3,5-16H,2,4,17H2,1H3,(H,34,35)
InChIKeyLRLLUCYXWYLTOP-UHFFFAOYSA-N
XLogP8.70
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 58.70
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-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (CID 69254656) is 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The InChIKey is LRLLUCYXWYLTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO4/c1-2-4-27-24(29(33-37-27)28-25(31)5-3-6-26(28)32)17-36-23-13-11-18(12-14-23)20-9-7-19-8-10-21(30(34)35)16-22(19)15-20/h3,5-16H,2,4,17H2,1H3,(H,34,35).
What are the key properties of 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 532.42 g/mol, XLogP of 8.70, 8 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-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 69254656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).