4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide

C34H38N2O5 — CID 71540514

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC(C)(C)c4ccccc4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C34H38N2O5/c1-22(2)12-13-24-20-26(14-16-29(24)37)32(38)36-28-21-25-15-17-30(23(3)31(25)41-33(28)39)40-19-9-18-35-34(4,5)27-10-7-6-8-11-27/h6-8,10-12,14-17,20-21,35,37H,9,13,18-19H2,1-5H3,(H,36,38)
InChIKeyLQLCROADILIUGE-UHFFFAOYSA-N
MW554.69 g/mol
LogP6.86
Rot. Bonds11

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide (PubChem CID 71540514) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
PubChem CID71540514
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC(C)(C)c4ccccc4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C34H38N2O5/c1-22(2)12-13-24-20-26(14-16-29(24)37)32(38)36-28-21-25-15-17-30(23(3)31(25)41-33(28)39)40-19-9-18-35-34(4,5)27-10-7-6-8-11-27/h6-8,10-12,14-17,20-21,35,37H,9,13,18-19H2,1-5H3,(H,36,38)
InChIKeyLQLCROADILIUGE-UHFFFAOYSA-N
XLogP6.86
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 56.86
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-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide (CID 71540514) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC(C)(C)c4ccccc4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?
The InChIKey is LQLCROADILIUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-22(2)12-13-24-20-26(14-16-29(24)37)32(38)36-28-21-25-15-17-30(23(3)31(25)41-33(28)39)40-19-9-18-35-34(4,5)27-10-7-6-8-11-27/h6-8,10-12,14-17,20-21,35,37H,9,13,18-19H2,1-5H3,(H,36,38).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide has a molecular weight of 554.69 g/mol, XLogP of 6.86, 11 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-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide is sourced from PubChem (CID 71540514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).