2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide

C35H33NO5 — CID 46303153

IUPAC2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
SMILESCCC(Oc1c(-c2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C35H33NO5/c1-5-29(34(38)36-25-19-21-27(22-20-25)39-26-11-7-6-8-12-26)40-33-31(37)28-13-9-10-14-30(28)41-32(33)23-15-17-24(18-16-23)35(2,3)4/h6-22,29H,5H2,1-4H3,(H,36,38)
InChIKeyIRJPWNNYQMBUNT-UHFFFAOYSA-N
MW547.65 g/mol
LogP8.35
Rot. Bonds8

About 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide

2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide (PubChem CID 46303153) has the molecular formula C35H33NO5 and a molecular weight of 547.65 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
PubChem CID46303153
Molecular FormulaC35H33NO5
Molecular Weight547.65 g/mol
Exact Mass547.24
IUPAC Name2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
SMILESCCC(Oc1c(-c2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C35H33NO5/c1-5-29(34(38)36-25-19-21-27(22-20-25)39-26-11-7-6-8-12-26)40-33-31(37)28-13-9-10-14-30(28)41-32(33)23-15-17-24(18-16-23)35(2,3)4/h6-22,29H,5H2,1-4H3,(H,36,38)
InChIKeyIRJPWNNYQMBUNT-UHFFFAOYSA-N
XLogP8.35
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-2-phenylchromen-3-yl)oxy-N-phenylbutanamide
CID 46302984
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
CID 46303143
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 46303163
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
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303067
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303446
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenylchromen-3-yl)oxybutanamide
CID 46302988
N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303465
N-(3,4-dimethylphenyl)-2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxybutanamide
CID 46303519
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303079
2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 46303351

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide (CID 46303153) is 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide is CCC(Oc1c(-c2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide?
The InChIKey is IRJPWNNYQMBUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO5/c1-5-29(34(38)36-25-19-21-27(22-20-25)39-26-11-7-6-8-12-26)40-33-31(37)28-13-9-10-14-30(28)41-32(33)23-15-17-24(18-16-23)35(2,3)4/h6-22,29H,5H2,1-4H3,(H,36,38).
What are the key properties of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide?
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide has a molecular weight of 547.65 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide is sourced from PubChem (CID 46303153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).