N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

C20H18BrNO3 — CID 17498930

IUPACN-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)Nc3ccccc3Br)c(=O)oc2c1
InChIInChI=1S/C20H18BrNO3/c1-12-7-8-14-13(2)15(20(24)25-18(14)11-12)9-10-19(23)22-17-6-4-3-5-16(17)21/h3-8,11H,9-10H2,1-2H3,(H,22,23)
InChIKeyCSEUQAFTXPCGDW-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.74
Rot. Bonds4

About N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (PubChem CID 17498930) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
PubChem CID17498930
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC NameN-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)Nc3ccccc3Br)c(=O)oc2c1
InChIInChI=1S/C20H18BrNO3/c1-12-7-8-14-13(2)15(20(24)25-18(14)11-12)9-10-19(23)22-17-6-4-3-5-16(17)21/h3-8,11H,9-10H2,1-2H3,(H,22,23)
InChIKeyCSEUQAFTXPCGDW-UHFFFAOYSA-N
XLogP4.74
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.74
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-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 24524842
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524767
N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 18105229
N-(2,4-difluorophenyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 6236717
N-[3-(butylsulfamoyl)phenyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24532840
N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524850
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24532850
N-(1H-indol-4-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 47093053
tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate
CID 55700415

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (CID 17498930) is N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is Cc1ccc2c(C)c(CCC(=O)Nc3ccccc3Br)c(=O)oc2c1.
What is the InChIKey of N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The InChIKey is CSEUQAFTXPCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-12-7-8-14-13(2)15(20(24)25-18(14)11-12)9-10-19(23)22-17-6-4-3-5-16(17)21/h3-8,11H,9-10H2,1-2H3,(H,22,23).
What are the key properties of N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide has a molecular weight of 400.27 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 17498930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).