(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione

C20H15N3O4 — CID 47077449

IUPAC(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione
SMILESCc1nc(COc2ccc(/C=C3\C(=O)NC(=O)c4ccccc43)cc2)no1
InChIInChI=1S/C20H15N3O4/c1-12-21-18(23-27-12)11-26-14-8-6-13(7-9-14)10-17-15-4-2-3-5-16(15)19(24)22-20(17)25/h2-10H,11H2,1H3,(H,22,24,25)/b17-10-
InChIKeyKONGBPYDOIHQSD-YVLHZVERSA-N
MW361.36 g/mol
LogP2.77
Rot. Bonds4

About (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione

(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione (PubChem CID 47077449) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione
PubChem CID47077449
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione
SMILESCc1nc(COc2ccc(/C=C3\C(=O)NC(=O)c4ccccc43)cc2)no1
InChIInChI=1S/C20H15N3O4/c1-12-21-18(23-27-12)11-26-14-8-6-13(7-9-14)10-17-15-4-2-3-5-16(15)19(24)22-20(17)25/h2-10H,11H2,1H3,(H,22,24,25)/b17-10-
InChIKeyKONGBPYDOIHQSD-YVLHZVERSA-N
XLogP2.77
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione (CID 47077449) is (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione is Cc1nc(COc2ccc(/C=C3\C(=O)NC(=O)c4ccccc43)cc2)no1.
What is the InChIKey of (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione?
The InChIKey is KONGBPYDOIHQSD-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-12-21-18(23-27-12)11-26-14-8-6-13(7-9-14)10-17-15-4-2-3-5-16(15)19(24)22-20(17)25/h2-10H,11H2,1H3,(H,22,24,25)/b17-10-.
What are the key properties of (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione?
(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione has a molecular weight of 361.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 47077449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).