(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione

C15H17NO4 — CID 82062800

IUPAC(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione
SMILESCCCCOc1ccc2c(c1)/C(=C/OC)C(=O)NC2=O
InChIInChI=1S/C15H17NO4/c1-3-4-7-20-10-5-6-11-12(8-10)13(9-19-2)15(18)16-14(11)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17,18)/b13-9-
InChIKeyUPEKUNHMLDSMNA-LCYFTJDESA-N
MW275.30 g/mol
LogP2.12
Rot. Bonds5

About (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione

(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione (PubChem CID 82062800) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione
PubChem CID82062800
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione
SMILESCCCCOc1ccc2c(c1)/C(=C/OC)C(=O)NC2=O
InChIInChI=1S/C15H17NO4/c1-3-4-7-20-10-5-6-11-12(8-10)13(9-19-2)15(18)16-14(11)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17,18)/b13-9-
InChIKeyUPEKUNHMLDSMNA-LCYFTJDESA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione
CID 82062802
(4Z)-4-(methoxymethylidene)-6-phenylmethoxyisoquinoline-1,3-dione
CID 93211212
(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062795
(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione
CID 82062808
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
CID 68690731
5-butoxy-2,2-dimethoxyindene-1,3-dione
CID 100996354
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide
CID 143496898
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
5-propoxy-2-benzofuran-1,3-dione
CID 139672196
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione (CID 82062800) is (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione is CCCCOc1ccc2c(c1)/C(=C/OC)C(=O)NC2=O.
What is the InChIKey of (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione?
The InChIKey is UPEKUNHMLDSMNA-LCYFTJDESA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-4-7-20-10-5-6-11-12(8-10)13(9-19-2)15(18)16-14(11)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17,18)/b13-9-.
What are the key properties of (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione?
(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione has a molecular weight of 275.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 82062800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).