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

C28H34N2O5 — CID 71540062

IUPACN-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCCN(C)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C28H34N2O5/c1-6-30(5)14-7-15-34-25-13-11-21-17-23(28(33)35-26(21)19(25)4)29-27(32)22-10-12-24(31)20(16-22)9-8-18(2)3/h8,10-13,16-17,31H,6-7,9,14-15H2,1-5H3,(H,29,32)
InChIKeyPEHUTDRLDMTTOB-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.29
Rot. Bonds10

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

N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540062) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540062
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC NameN-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCCN(C)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C28H34N2O5/c1-6-30(5)14-7-15-34-25-13-11-21-17-23(28(33)35-26(21)19(25)4)29-27(32)22-10-12-24(31)20(16-22)9-8-18(2)3/h8,10-13,16-17,31H,6-7,9,14-15H2,1-5H3,(H,29,32)
InChIKeyPEHUTDRLDMTTOB-UHFFFAOYSA-N
XLogP5.29
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.29
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 N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540062) is N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CCN(C)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C.
What is the InChIKey of N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is PEHUTDRLDMTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-6-30(5)14-7-15-34-25-13-11-21-17-23(28(33)35-26(21)19(25)4)29-27(32)22-10-12-24(31)20(16-22)9-8-18(2)3/h8,10-13,16-17,31H,6-7,9,14-15H2,1-5H3,(H,29,32).
What are the key properties of N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 478.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[ethyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).