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

C28H21Cl2NO5 — CID 25131696

IUPAC5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyFUUUDGZPCKZPTL-UHFFFAOYSA-N
MW522.38 g/mol
LogP8.46
Rot. Bonds7

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

5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid (PubChem CID 25131696) has the molecular formula C28H21Cl2NO5 and a molecular weight of 522.38 g/mol. Its IUPAC name is 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid
PubChem CID25131696
Molecular FormulaC28H21Cl2NO5
Molecular Weight522.38 g/mol
Exact Mass521.08
IUPAC Name5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyFUUUDGZPCKZPTL-UHFFFAOYSA-N
XLogP8.46
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

GW-4064
CID 9893571
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]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 25131698
5-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-benzothiophene-2-carboxylic acid
CID 25132044
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
3-(6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)naphthalen-2-yl)benzoic acid
CID 25166549
3-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50905021

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid (CID 25131696) is 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is FUUUDGZPCKZPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33).
What are the key properties of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid?
5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 522.38 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 25131696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).