N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide

C21H21NO3 — CID 100794539

IUPACN-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C21H21NO3/c1-3-4-5-15-7-9-17(10-8-15)22-20(23)18-13-16-12-14(2)6-11-19(16)25-21(18)24/h6-13H,3-5H2,1-2H3,(H,22,23)
InChIKeyHXWMTTXYWXYIBB-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.70
Rot. Bonds5

About N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide

N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide (PubChem CID 100794539) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
PubChem CID100794539
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC NameN-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C21H21NO3/c1-3-4-5-15-7-9-17(10-8-15)22-20(23)18-13-16-12-14(2)6-11-19(16)25-21(18)24/h6-13H,3-5H2,1-2H3,(H,22,23)
InChIKeyHXWMTTXYWXYIBB-UHFFFAOYSA-N
XLogP4.70
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794451
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794460
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide
CID 20930875
N-(4-butylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790185
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide (CID 100794539) is N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide is CCCCc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide?
The InChIKey is HXWMTTXYWXYIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-4-5-15-7-9-17(10-8-15)22-20(23)18-13-16-12-14(2)6-11-19(16)25-21(18)24/h6-13H,3-5H2,1-2H3,(H,22,23).
What are the key properties of N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide?
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).