cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

C23H21N3O4 — CID 24825342

IUPACcis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([C@@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C23H21N3O4/c1-12(2)29-20-7-5-15(9-16(20)11-24)22-25-21(26-30-22)17-6-4-14(8-13(17)3)18-10-19(18)23(27)28/h4-9,12,18-19H,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
InChIKeyUTNBQROSKIERML-OALUTQOASA-N
MW403.44 g/mol
LogP4.56
Rot. Bonds6

About cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 24825342) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID24825342
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namecis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([C@@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C23H21N3O4/c1-12(2)29-20-7-5-15(9-16(20)11-24)22-25-21(26-30-22)17-6-4-14(8-13(17)3)18-10-19(18)23(27)28/h4-9,12,18-19H,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
InChIKeyUTNBQROSKIERML-OALUTQOASA-N
XLogP4.56
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

Ozanimod
CID 52938427
3-((4-(5-(3-Cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)propanoic acid
CID 50911934
3-(4-(5-(3-Cyano-4-isopropyloxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11689680
RP-101075
CID 52938426
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)butanoic acid
CID 11496072
2-Methyl-3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 11662328
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 24825338
(1S,2S)-2-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)cyclopropane-1-carboxylic acid
CID 24825340
1-[(4-{5-[4-(Propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid
CID 10249979
1-({4-[5-(4-Ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 11501764
(1S,2S)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825341
Unii-Z80293urpv
CID 25110515

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (CID 24825342) is cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc([C@@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UTNBQROSKIERML-OALUTQOASA-N. The full InChI is InChI=1S/C23H21N3O4/c1-12(2)29-20-7-5-15(9-16(20)11-24)22-25-21(26-30-22)17-6-4-14(8-13(17)3)18-10-19(18)23(27)28/h4-9,12,18-19H,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24825342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).