(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

C30H31NO5 — CID 2450991

IUPAC(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCCCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)c(OCCC)c1
InChIInChI=1S/C30H31NO5/c1-4-16-35-24-15-12-22(28(19-24)36-17-5-2)18-27-25-8-6-7-9-26(25)29(32)31(30(27)33)20-21-10-13-23(34-3)14-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3/b27-18+
InChIKeyRLGCVMYKPWCIPB-OVVQPSECSA-N
MW485.58 g/mol
LogP6.00
Rot. Bonds10

About (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (PubChem CID 2450991) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
PubChem CID2450991
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCCCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)c(OCCC)c1
InChIInChI=1S/C30H31NO5/c1-4-16-35-24-15-12-22(28(19-24)36-17-5-2)18-27-25-8-6-7-9-26(25)29(32)31(30(27)33)20-21-10-13-23(34-3)14-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3/b27-18+
InChIKeyRLGCVMYKPWCIPB-OVVQPSECSA-N
XLogP6.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (CID 2450991) is (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is CCCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)c(OCCC)c1.
What is the InChIKey of (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The InChIKey is RLGCVMYKPWCIPB-OVVQPSECSA-N. The full InChI is InChI=1S/C30H31NO5/c1-4-16-35-24-15-12-22(28(19-24)36-17-5-2)18-27-25-8-6-7-9-26(25)29(32)31(30(27)33)20-21-10-13-23(34-3)14-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3/b27-18+.
What are the key properties of (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 2450991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).