4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide

C29H36N2O5 — CID 71540165

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C29H36N2O5/c1-18(2)8-9-21-16-23(10-12-25(21)32)28(33)30-24-17-22-11-13-26(20(5)27(22)36-29(24)34)35-15-7-14-31(6)19(3)4/h8,10-13,16-17,19,32H,7,9,14-15H2,1-6H3,(H,30,33)
InChIKeyZSRGRZIXPRUNMK-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.68
Rot. Bonds10

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide (PubChem CID 71540165) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide
PubChem CID71540165
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C29H36N2O5/c1-18(2)8-9-21-16-23(10-12-25(21)32)28(33)30-24-17-22-11-13-26(20(5)27(22)36-29(24)34)35-15-7-14-31(6)19(3)4/h8,10-13,16-17,19,32H,7,9,14-15H2,1-6H3,(H,30,33)
InChIKeyZSRGRZIXPRUNMK-UHFFFAOYSA-N
XLogP5.68
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide (CID 71540165) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C(C)C)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide?
The InChIKey is ZSRGRZIXPRUNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-18(2)8-9-21-16-23(10-12-25(21)32)28(33)30-24-17-22-11-13-26(20(5)27(22)36-29(24)34)35-15-7-14-31(6)19(3)4/h8,10-13,16-17,19,32H,7,9,14-15H2,1-6H3,(H,30,33).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[3-[methyl(propan-2-yl)amino]propoxy]-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 71540165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).