2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde

C28H29ClN2O5 — CID 143784186

IUPAC2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde
SMILESC=O.C=O.CC.CCc1cc(-c2nc(-c3ccc(C(=O)O)c(Cl)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C24H19ClN2O3.C2H6.2CH2O/c1-3-15-12-17(9-10-19(15)18-7-5-4-6-14(18)2)23-26-22(27-30-23)16-8-11-20(24(28)29)21(25)13-16;3*1-2/h4-13H,3H2,1-2H3,(H,28,29);1-2H3;2*1H2
InChIKeyJNFPQHLBUFFFGR-UHFFFAOYSA-N
MW509.00 g/mol
LogP6.95
Rot. Bonds5

About 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde

2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde (PubChem CID 143784186) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde.

Molecular Properties

Compound Name2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde
PubChem CID143784186
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde
SMILESC=O.C=O.CC.CCc1cc(-c2nc(-c3ccc(C(=O)O)c(Cl)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C24H19ClN2O3.C2H6.2CH2O/c1-3-15-12-17(9-10-19(15)18-7-5-4-6-14(18)2)23-26-22(27-30-23)16-8-11-20(24(28)29)21(25)13-16;3*1-2/h4-13H,3H2,1-2H3,(H,28,29);1-2H3;2*1H2
InChIKeyJNFPQHLBUFFFGR-UHFFFAOYSA-N
XLogP6.95
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495794
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 58083442
2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 143783912
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 46909302
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
CID 143783905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde?
The IUPAC name of 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde (CID 143784186) is 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde.
What is the SMILES notation for 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde?
The canonical SMILES for 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde is C=O.C=O.CC.CCc1cc(-c2nc(-c3ccc(C(=O)O)c(Cl)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde?
The InChIKey is JNFPQHLBUFFFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3.C2H6.2CH2O/c1-3-15-12-17(9-10-19(15)18-7-5-4-6-14(18)2)23-26-22(27-30-23)16-8-11-20(24(28)29)21(25)13-16;3*1-2/h4-13H,3H2,1-2H3,(H,28,29);1-2H3;2*1H2.
What are the key properties of 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde?
2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde has a molecular weight of 509.00 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde is sourced from PubChem (CID 143784186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).