N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide

C24H20ClFN2O5 — CID 155717112

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCC1=C(NC(=O)COc2ccc(Cl)c(F)c2)CC1NC(=O)c1cc(=O)c2ccc(C)cc2o1
InChIInChI=1S/C24H20ClFN2O5/c1-12-3-5-15-20(29)10-22(33-21(15)7-12)24(31)28-19-9-18(13(19)2)27-23(30)11-32-14-4-6-16(25)17(26)8-14/h3-8,10,19H,9,11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyHAOBTAQPLDCFMC-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.87
Rot. Bonds6

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide (PubChem CID 155717112) has the molecular formula C24H20ClFN2O5 and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide
PubChem CID155717112
Molecular FormulaC24H20ClFN2O5
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCC1=C(NC(=O)COc2ccc(Cl)c(F)c2)CC1NC(=O)c1cc(=O)c2ccc(C)cc2o1
InChIInChI=1S/C24H20ClFN2O5/c1-12-3-5-15-20(29)10-22(33-21(15)7-12)24(31)28-19-9-18(13(19)2)27-23(30)11-32-14-4-6-16(25)17(26)8-14/h3-8,10,19H,9,11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyHAOBTAQPLDCFMC-UHFFFAOYSA-N
XLogP3.87
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(7-fluoro-4-oxochromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163606362
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methyl-4-oxochromene-2-carboxamide
CID 155256785
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide
CID 170085595
N-(4-amino-2-chlorophenyl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 82717766
N-(2-amino-4-methylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 63880194
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
7-fluoro-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11973799
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 163445519
2-(4-chloro-3-fluorophenoxy)-N-[6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-3-pyridinyl]acetamide
CID 139571859
N-cyclohexyl-7-methoxy-4-oxochromene-2-carboxamide
CID 51998191
N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
N-cycloheptyl-7-methoxy-4-oxochromene-2-carboxamide
CID 51998192

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide (CID 155717112) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide is CC1=C(NC(=O)COc2ccc(Cl)c(F)c2)CC1NC(=O)c1cc(=O)c2ccc(C)cc2o1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide?
The InChIKey is HAOBTAQPLDCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O5/c1-12-3-5-15-20(29)10-22(33-21(15)7-12)24(31)28-19-9-18(13(19)2)27-23(30)11-32-14-4-6-16(25)17(26)8-14/h3-8,10,19H,9,11H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide has a molecular weight of 470.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 155717112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).