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

C20H19NO4 — CID 82062802

IUPAC(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(OCCCc3ccccc3)cc21
InChIInChI=1S/C20H19NO4/c1-24-13-18-17-12-15(9-10-16(17)19(22)21-20(18)23)25-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22,23)/b18-13-
InChIKeyDKRXIQGVYWRFAF-AQTBWJFISA-N
MW337.38 g/mol
LogP2.96
Rot. Bonds6

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

(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione (PubChem CID 82062802) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione
PubChem CID82062802
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(OCCCc3ccccc3)cc21
InChIInChI=1S/C20H19NO4/c1-24-13-18-17-12-15(9-10-16(17)19(22)21-20(18)23)25-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22,23)/b18-13-
InChIKeyDKRXIQGVYWRFAF-AQTBWJFISA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.96
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-phenylmethoxyisoquinoline-1,3-dione
CID 93211212
(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062800
(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062795
2-(3-phenylpropoxy)naphthalene
CID 13432986
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one
CID 155557913
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
CID 47046225
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione (CID 82062802) is (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione is CO/C=C1\C(=O)NC(=O)c2ccc(OCCCc3ccccc3)cc21.
What is the InChIKey of (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione?
The InChIKey is DKRXIQGVYWRFAF-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-13-18-17-12-15(9-10-16(17)19(22)21-20(18)23)25-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22,23)/b18-13-.
What are the key properties of (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione?
(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione is sourced from PubChem (CID 82062802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).