(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C12H9ClN2O3 — CID 81252939

IUPAC(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C12H9ClN2O3/c13-9-3-1-2-8(6-9)7-11-15-14-10(18-11)4-5-12(16)17/h1-6H,7H2,(H,16,17)/b5-4+
InChIKeyMFVTXLFYSCHWKM-SNAWJCMRSA-N
MW264.67 g/mol
LogP2.41
Rot. Bonds4

About (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252939) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252939
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C12H9ClN2O3/c13-9-3-1-2-8(6-9)7-11-15-14-10(18-11)4-5-12(16)17/h1-6H,7H2,(H,16,17)/b5-4+
InChIKeyMFVTXLFYSCHWKM-SNAWJCMRSA-N
XLogP2.41
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 142316119
(E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257468
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 55083744
(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid
CID 103248728
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7420135
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
5-[(3-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431821
5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82131772
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline
CID 110653360
(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252626

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252939) is (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(Cc2cccc(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is MFVTXLFYSCHWKM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-9-3-1-2-8(6-9)7-11-15-14-10(18-11)4-5-12(16)17/h1-6H,7H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 264.67 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).