[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

C31H36N2O6 — CID 118063720

IUPAC[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCC4CCCN4C)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C31H36N2O6/c1-19(2)8-9-22-17-24(11-13-28(22)38-21(4)34)30(35)32-26-18-23-10-12-27(20(3)29(23)39-31(26)36)37-16-14-25-7-6-15-33(25)5/h8,10-13,17-18,25H,6-7,9,14-16H2,1-5H3,(H,32,35)
InChIKeyJMLRZVZXQYDPBR-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.65
Rot. Bonds9

About [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (PubChem CID 118063720) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
PubChem CID118063720
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCC4CCCN4C)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C31H36N2O6/c1-19(2)8-9-22-17-24(11-13-28(22)38-21(4)34)30(35)32-26-18-23-10-12-27(20(3)29(23)39-31(26)36)37-16-14-25-7-6-15-33(25)5/h8,10-13,17-18,25H,6-7,9,14-16H2,1-5H3,(H,32,35)
InChIKeyJMLRZVZXQYDPBR-UHFFFAOYSA-N
XLogP5.65
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (CID 118063720) is [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCC4CCCN4C)c(C)c3oc2=O)cc1CC=C(C)C.
What is the InChIKey of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is JMLRZVZXQYDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-19(2)8-9-22-17-24(11-13-28(22)38-21(4)34)30(35)32-26-18-23-10-12-27(20(3)29(23)39-31(26)36)37-16-14-25-7-6-15-33(25)5/h8,10-13,17-18,25H,6-7,9,14-16H2,1-5H3,(H,32,35).
What are the key properties of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 532.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 118063720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).