4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide

C33H36N2O5 — CID 71540513

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN[C@H](C)c4ccccc4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C33H36N2O5/c1-21(2)11-12-25-19-27(13-15-29(25)36)32(37)35-28-20-26-14-16-30(22(3)31(26)40-33(28)38)39-18-8-17-34-23(4)24-9-6-5-7-10-24/h5-7,9-11,13-16,19-20,23,34,36H,8,12,17-18H2,1-4H3,(H,35,37)/t23-/m1/s1
InChIKeyMUNSMNHYTOTYRD-HSZRJFAPSA-N
MW540.66 g/mol
LogP6.69
Rot. Bonds11

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide (PubChem CID 71540513) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide
PubChem CID71540513
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN[C@H](C)c4ccccc4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C33H36N2O5/c1-21(2)11-12-25-19-27(13-15-29(25)36)32(37)35-28-20-26-14-16-30(22(3)31(26)40-33(28)38)39-18-8-17-34-23(4)24-9-6-5-7-10-24/h5-7,9-11,13-16,19-20,23,34,36H,8,12,17-18H2,1-4H3,(H,35,37)/t23-/m1/s1
InChIKeyMUNSMNHYTOTYRD-HSZRJFAPSA-N
XLogP6.69
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.69
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-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide (CID 71540513) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]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-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN[C@H](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-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide?
The InChIKey is MUNSMNHYTOTYRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-21(2)11-12-25-19-27(13-15-29(25)36)32(37)35-28-20-26-14-16-30(22(3)31(26)40-33(28)38)39-18-8-17-34-23(4)24-9-6-5-7-10-24/h5-7,9-11,13-16,19-20,23,34,36H,8,12,17-18H2,1-4H3,(H,35,37)/t23-/m1/s1.
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide has a molecular weight of 540.66 g/mol, XLogP of 6.69, 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-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide is sourced from PubChem (CID 71540513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).