N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide

C31H33NO6 — CID 46303446

IUPACN-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCCCc1ccc(NC(=O)C(CC)Oc2c(-c3ccc(OC)c(OC)c3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C31H33NO6/c1-5-7-10-20-13-16-22(17-14-20)32-31(34)24(6-2)37-30-28(33)23-11-8-9-12-25(23)38-29(30)21-15-18-26(35-3)27(19-21)36-4/h8-9,11-19,24H,5-7,10H2,1-4H3,(H,32,34)
InChIKeyIOLSNPVGAAYJQM-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.62
Rot. Bonds11

About N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide

N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide (PubChem CID 46303446) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
PubChem CID46303446
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC NameN-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCCCc1ccc(NC(=O)C(CC)Oc2c(-c3ccc(OC)c(OC)c3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C31H33NO6/c1-5-7-10-20-13-16-22(17-14-20)32-31(34)24(6-2)37-30-28(33)23-11-8-9-12-25(23)38-29(30)21-15-18-26(35-3)27(19-21)36-4/h8-9,11-19,24H,5-7,10H2,1-4H3,(H,32,34)
InChIKeyIOLSNPVGAAYJQM-UHFFFAOYSA-N
XLogP6.62
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303465
2-(4-oxo-2-phenylchromen-3-yl)oxy-N-phenylbutanamide
CID 46302984
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)butanamide
CID 46303370
N-(3-chloro-4-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303374
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
CID 46303153
N-(3,4-dimethylphenyl)-2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxybutanamide
CID 46303519
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
CID 46303143
(2R)-N-(4-butylphenyl)-2-naphthalen-2-yloxybutanamide
CID 28573574
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenylchromen-3-yl)oxybutanamide
CID 46302988
N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 43907479
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
(2S)-N-(4-butylphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 94015885

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
The IUPAC name of N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide (CID 46303446) is N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
The canonical SMILES for N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide is CCCCc1ccc(NC(=O)C(CC)Oc2c(-c3ccc(OC)c(OC)c3)oc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
The InChIKey is IOLSNPVGAAYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-5-7-10-20-13-16-22(17-14-20)32-31(34)24(6-2)37-30-28(33)23-11-8-9-12-25(23)38-29(30)21-15-18-26(35-3)27(19-21)36-4/h8-9,11-19,24H,5-7,10H2,1-4H3,(H,32,34).
What are the key properties of N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide has a molecular weight of 515.61 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide is sourced from PubChem (CID 46303446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).