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

C29H25Cl2NO4 — CID 10554022

IUPAC3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+
InChIKeyOVSBOEANUMPMRJ-ZHACJKMWSA-N
MW522.43 g/mol
LogP8.53
Rot. Bonds8

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

3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid (PubChem CID 10554022) has the molecular formula C29H25Cl2NO4 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
PubChem CID10554022
Molecular FormulaC29H25Cl2NO4
Molecular Weight522.43 g/mol
Exact Mass521.12
IUPAC Name3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+
InChIKeyOVSBOEANUMPMRJ-ZHACJKMWSA-N
XLogP8.53
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 93473773
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid
CID 24776361
3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44574200
3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44574366
3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44574018
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370
3-[(E)-2-[2-chloro-4-[[3-(naphthalen-1-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44574019
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 58755323

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid (CID 10554022) is 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
The InChIKey is OVSBOEANUMPMRJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+.
What are the key properties of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid has a molecular weight of 522.43 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 10554022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).