N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide

C25H22N2O3 — CID 27532214

IUPACN-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccncc4)ccc3o2)cc1
InChIInChI=1S/C25H22N2O3/c1-25(2,3)18-6-4-16(5-7-18)23-15-21(28)20-14-19(8-9-22(20)30-23)27-24(29)17-10-12-26-13-11-17/h4-15H,1-3H3,(H,27,29)
InChIKeyMNQVKYFKCSUBAN-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.40
Rot. Bonds3

About N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide

N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide (PubChem CID 27532214) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide
PubChem CID27532214
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccncc4)ccc3o2)cc1
InChIInChI=1S/C25H22N2O3/c1-25(2,3)18-6-4-16(5-7-18)23-15-21(28)20-14-19(8-9-22(20)30-23)27-24(29)17-10-12-26-13-11-17/h4-15H,1-3H3,(H,27,29)
InChIKeyMNQVKYFKCSUBAN-UHFFFAOYSA-N
XLogP5.40
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide
CID 18568810
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
N-(4-oxo-2-phenylchromen-6-yl)pyridine-3-carboxamide
CID 18568664
4-chloro-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]benzamide
CID 27532654
N-(4-hydroxyphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790183
N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568672
3,5-dimethoxy-N-(4-oxo-2-phenylchromen-6-yl)benzamide
CID 18568778
N-(4-anilinophenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790282
N-[4-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]chromen-6-yl]acetamide
CID 23735340
N-[4-(diethylamino)phenyl]-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790344
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide (CID 27532214) is N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide is CC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccncc4)ccc3o2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide?
The InChIKey is MNQVKYFKCSUBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2,3)18-6-4-16(5-7-18)23-15-21(28)20-14-19(8-9-22(20)30-23)27-24(29)17-10-12-26-13-11-17/h4-15H,1-3H3,(H,27,29).
What are the key properties of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide?
N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide is sourced from PubChem (CID 27532214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).