[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate

C24H22N4O4 — CID 168741986

IUPAC[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/OC(=O)CC)no2)ccc1OC(C)C
InChIInChI=1S/C24H22N4O4/c1-5-22(29)31-27-19-11-10-16-17(19)7-6-8-18(16)23-26-24(32-28-23)15-9-12-21(30-14(2)3)20(13-15)25-4/h6-9,12-14H,5,10-11H2,1-3H3/b27-19-
InChIKeyOCSPCSLKFAPAKJ-DIBXZPPDSA-N
MW430.46 g/mol
LogP5.35
Rot. Bonds6

About [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate

[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate (PubChem CID 168741986) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate
PubChem CID168741986
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/OC(=O)CC)no2)ccc1OC(C)C
InChIInChI=1S/C24H22N4O4/c1-5-22(29)31-27-19-11-10-16-17(19)7-6-8-18(16)23-26-24(32-28-23)15-9-12-21(30-14(2)3)20(13-15)25-4/h6-9,12-14H,5,10-11H2,1-3H3/b27-19-
InChIKeyOCSPCSLKFAPAKJ-DIBXZPPDSA-N
XLogP5.35
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate?
The IUPAC name of [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate (CID 168741986) is [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate.
What is the SMILES notation for [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate?
The canonical SMILES for [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/OC(=O)CC)no2)ccc1OC(C)C.
What is the InChIKey of [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate?
The InChIKey is OCSPCSLKFAPAKJ-DIBXZPPDSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-5-22(29)31-27-19-11-10-16-17(19)7-6-8-18(16)23-26-24(32-28-23)15-9-12-21(30-14(2)3)20(13-15)25-4/h6-9,12-14H,5,10-11H2,1-3H3/b27-19-.
What are the key properties of [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate?
[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate has a molecular weight of 430.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino] propanoate is sourced from PubChem (CID 168741986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).