N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C22H21BrFNO4 — CID 55898150

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCCc3ccc(F)c(Br)c3)c(=O)oc2c1
InChIInChI=1S/C22H21BrFNO4/c1-13-16-5-4-15(28-2)12-20(16)29-22(27)17(13)6-8-21(26)25-10-9-14-3-7-19(24)18(23)11-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,25,26)
InChIKeyPPOIPMVZZKSUJM-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.30
Rot. Bonds7

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 55898150) has the molecular formula C22H21BrFNO4 and a molecular weight of 462.32 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID55898150
Molecular FormulaC22H21BrFNO4
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCCc3ccc(F)c(Br)c3)c(=O)oc2c1
InChIInChI=1S/C22H21BrFNO4/c1-13-16-5-4-15(28-2)12-20(16)29-22(27)17(13)6-8-21(26)25-10-9-14-3-7-19(24)18(23)11-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,25,26)
InChIKeyPPOIPMVZZKSUJM-UHFFFAOYSA-N
XLogP4.30
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4975363
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 33327036
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]propanamide
CID 47074555
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55705982
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55839692
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 55898150) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)NCCc3ccc(F)c(Br)c3)c(=O)oc2c1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is PPOIPMVZZKSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO4/c1-13-16-5-4-15(28-2)12-20(16)29-22(27)17(13)6-8-21(26)25-10-9-14-3-7-19(24)18(23)11-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,25,26).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 462.32 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 55898150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).