4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide

C25H28N2O5 — CID 46873511

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide
SMILESCNCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C25H28N2O5/c1-15(2)5-6-17-13-19(7-9-21(17)28)24(29)27-20-14-18-8-10-22(31-12-11-26-4)16(3)23(18)32-25(20)30/h5,7-10,13-14,26,28H,6,11-12H2,1-4H3,(H,27,29)
InChIKeyFFCMVZFYCFTJPS-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.17
Rot. Bonds8

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide (PubChem CID 46873511) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide
PubChem CID46873511
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide
SMILESCNCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C25H28N2O5/c1-15(2)5-6-17-13-19(7-9-21(17)28)24(29)27-20-14-18-8-10-22(31-12-11-26-4)16(3)23(18)32-25(20)30/h5,7-10,13-14,26,28H,6,11-12H2,1-4H3,(H,27,29)
InChIKeyFFCMVZFYCFTJPS-UHFFFAOYSA-N
XLogP4.17
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
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-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide (CID 46873511) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide is CNCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide?
The InChIKey is FFCMVZFYCFTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(2)5-6-17-13-19(7-9-21(17)28)24(29)27-20-14-18-8-10-22(31-12-11-26-4)16(3)23(18)32-25(20)30/h5,7-10,13-14,26,28H,6,11-12H2,1-4H3,(H,27,29).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide has a molecular weight of 436.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 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-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 46873511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).