3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid

C30H23Cl2NO4 — CID 25166549

IUPAC3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-23-12-11-20-13-19(9-10-21(20)15-23)18-5-3-6-22(14-18)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKeyYVOPPIZWLWECBK-UHFFFAOYSA-N
MW532.42 g/mol
LogP8.87
Rot. Bonds7

About 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid

3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid (PubChem CID 25166549) has the molecular formula C30H23Cl2NO4 and a molecular weight of 532.42 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid
PubChem CID25166549
Molecular FormulaC30H23Cl2NO4
Molecular Weight532.42 g/mol
Exact Mass531.10
IUPAC Name3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-23-12-11-20-13-19(9-10-21(20)15-23)18-5-3-6-22(14-18)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKeyYVOPPIZWLWECBK-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

Analyze 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid with MolForge

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Related Compounds

GW-4064
CID 9893571
Px-102
CID 118374999
4-(2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid
CID 50943003
Gsk-8062
CID 16214849
6-(4-{[3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl]methoxy}phenyl)-2-naphthoic acid
CID 24739170
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-naphthalenecarboxylic acid
CID 24739171
3-[(E)-2-[2-chloro-4-[[3-(2-methoxyphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44143573
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-naphthalenecarboxylic acid
CID 24739173
5-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-benzofuran-2-carboxylic acid
CID 25131696
5-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 25131698
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid
CID 25132408
4-[6-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-2-naphthalenyl]benzoic acid
CID 25165769

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid?
The IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid (CID 25166549) is 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)ccc2c1.
What is the InChIKey of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid?
The InChIKey is YVOPPIZWLWECBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-23-12-11-20-13-19(9-10-21(20)15-23)18-5-3-6-22(14-18)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35).
What are the key properties of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid?
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic 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 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 25166549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).