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

C12H9ClN2O4 — CID 81257468

IUPAC(E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C12H9ClN2O4/c13-8-1-3-9(4-2-8)18-7-11-15-14-10(19-11)5-6-12(16)17/h1-6H,7H2,(H,16,17)/b6-5+
InChIKeyQSUVWMHBGUBKQY-AATRIKPKSA-N
MW280.67 g/mol
LogP2.40
Rot. Bonds5

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

(E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81257468) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81257468
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name(E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C12H9ClN2O4/c13-8-1-3-9(4-2-8)18-7-11-15-14-10(19-11)5-6-12(16)17/h1-6H,7H2,(H,16,17)/b6-5+
InChIKeyQSUVWMHBGUBKQY-AATRIKPKSA-N
XLogP2.40
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252939
3-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79800146
4-chloro-N-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 11078012
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
2-(4-chlorophenoxy)-2-methyl-N-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 52904168
(E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 155813072
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
methyl 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 167912762
2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 9404514
5-[(4-chlorophenoxy)methyl]-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
CID 110456109
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81257468) is (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is QSUVWMHBGUBKQY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-8-1-3-9(4-2-8)18-7-11-15-14-10(19-11)5-6-12(16)17/h1-6H,7H2,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 280.67 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).