2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

C19H16ClN3O4 — CID 9031554

IUPAC2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCCCOc1ccc(/C=C(\Cl)c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C19H16ClN3O4/c1-2-10-26-16-8-6-13(7-9-16)11-17(20)19-22-21-18(27-19)14-4-3-5-15(12-14)23(24)25/h3-9,11-12H,2,10H2,1H3/b17-11-
InChIKeyMDRSTIAGVGVDBV-BOPFTXTBSA-N
MW385.81 g/mol
LogP5.17
Rot. Bonds7

About 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 9031554) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID9031554
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCCCOc1ccc(/C=C(\Cl)c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C19H16ClN3O4/c1-2-10-26-16-8-6-13(7-9-16)11-17(20)19-22-21-18(27-19)14-4-3-5-15(12-14)23(24)25/h3-9,11-12H,2,10H2,1H3/b17-11-
InChIKeyMDRSTIAGVGVDBV-BOPFTXTBSA-N
XLogP5.17
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.81
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031864
2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031578
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9040318
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031909
methyl 5-(3-propoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618867
2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium
CID 74675740
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 142725456
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
CID 39376854

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 9031554) is 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is CCCOc1ccc(/C=C(\Cl)c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is MDRSTIAGVGVDBV-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-2-10-26-16-8-6-13(7-9-16)11-17(20)19-22-21-18(27-19)14-4-3-5-15(12-14)23(24)25/h3-9,11-12H,2,10H2,1H3/b17-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 385.81 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9031554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).