4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid

C30H29ClN2O3 — CID 123434440

IUPAC4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C30H29ClN2O3/c1-2-30(29(34)35)16-14-21(15-17-30)18-20-8-10-23(11-9-20)27-32-28(36-33-27)24-12-13-25(26(31)19-24)22-6-4-3-5-7-22/h3-13,19,21H,2,14-18H2,1H3,(H,34,35)
InChIKeyRFCZTTGWOGSPAQ-UHFFFAOYSA-N
MW501.03 g/mol
LogP7.94
Rot. Bonds7

About 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid

4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid (PubChem CID 123434440) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid
PubChem CID123434440
Molecular FormulaC30H29ClN2O3
Molecular Weight501.03 g/mol
Exact Mass500.19
IUPAC Name4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C30H29ClN2O3/c1-2-30(29(34)35)16-14-21(15-17-30)18-20-8-10-23(11-9-20)27-32-28(36-33-27)24-12-13-25(26(31)19-24)22-6-4-3-5-7-22/h3-13,19,21H,2,14-18H2,1H3,(H,34,35)
InChIKeyRFCZTTGWOGSPAQ-UHFFFAOYSA-N
XLogP7.94
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70911640
2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid
CID 90450196
5-(3,4-dichlorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 704271
3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 172701910
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
CID 66574436
[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59509428
4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25128028
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 70873175
1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid
CID 89026471
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 70873110
4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127373

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid (CID 123434440) is 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(Cl)c4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid?
The InChIKey is RFCZTTGWOGSPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-2-30(29(34)35)16-14-21(15-17-30)18-20-8-10-23(11-9-20)27-32-28(36-33-27)24-12-13-25(26(31)19-24)22-6-4-3-5-7-22/h3-13,19,21H,2,14-18H2,1H3,(H,34,35).
What are the key properties of 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid?
4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid has a molecular weight of 501.03 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123434440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).