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

C30H38N2O5 — CID 71540286

IUPACN-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C(C)(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C30H38N2O5/c1-19(2)9-10-21-17-23(11-13-25(21)33)28(34)31-24-18-22-12-14-26(20(3)27(22)37-29(24)35)36-16-8-15-32(7)30(4,5)6/h9,11-14,17-18,33H,8,10,15-16H2,1-7H3,(H,31,34)
InChIKeyFZTJFNABBVIBFQ-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.07
Rot. Bonds9

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

N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540286) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540286
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC NameN-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C(C)(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C30H38N2O5/c1-19(2)9-10-21-17-23(11-13-25(21)33)28(34)31-24-18-22-12-14-26(20(3)27(22)37-29(24)35)36-16-8-15-32(7)30(4,5)6/h9,11-14,17-18,33H,8,10,15-16H2,1-7H3,(H,31,34)
InChIKeyFZTJFNABBVIBFQ-UHFFFAOYSA-N
XLogP6.07
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.07
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-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540286) is N-[7-[3-[tert-butyl(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-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C(C)(C)C)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is FZTJFNABBVIBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-19(2)9-10-21-17-23(11-13-25(21)33)28(34)31-24-18-22-12-14-26(20(3)27(22)37-29(24)35)36-16-8-15-32(7)30(4,5)6/h9,11-14,17-18,33H,8,10,15-16H2,1-7H3,(H,31,34).
What are the key properties of N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 506.64 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[tert-butyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).