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

C29H28ClNO4 — CID 46303143

IUPAC2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
SMILESCCC(Oc1c(-c2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H28ClNO4/c1-5-23(28(33)31-21-10-8-9-20(30)17-21)34-27-25(32)22-11-6-7-12-24(22)35-26(27)18-13-15-19(16-14-18)29(2,3)4/h6-17,23H,5H2,1-4H3,(H,31,33)
InChIKeyWBFPIYQGCRHPRA-UHFFFAOYSA-N
MW490.00 g/mol
LogP7.21
Rot. Bonds6

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

2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide (PubChem CID 46303143) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
PubChem CID46303143
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
SMILESCCC(Oc1c(-c2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H28ClNO4/c1-5-23(28(33)31-21-10-8-9-20(30)17-21)34-27-25(32)22-11-6-7-12-24(22)35-26(27)18-13-15-19(16-14-18)29(2,3)4/h6-17,23H,5H2,1-4H3,(H,31,33)
InChIKeyWBFPIYQGCRHPRA-UHFFFAOYSA-N
XLogP7.21
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
CID 46303153
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
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 46303163
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
2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 46303351
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenylchromen-3-yl)oxybutanamide
CID 46302988
N-(3,4-dimethylphenyl)-2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxybutanamide
CID 46303519
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303446
4-tert-butyl-N-[3-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]phenyl]benzamide
CID 94027963
(2S)-N-(3-chlorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 92682220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide (CID 46303143) is 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide is CCC(Oc1c(-c2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide?
The InChIKey is WBFPIYQGCRHPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-5-23(28(33)31-21-10-8-9-20(30)17-21)34-27-25(32)22-11-6-7-12-24(22)35-26(27)18-13-15-19(16-14-18)29(2,3)4/h6-17,23H,5H2,1-4H3,(H,31,33).
What are the key properties of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide?
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide has a molecular weight of 490.00 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide is sourced from PubChem (CID 46303143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).