N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide

C20H17ClFN3O4 — CID 155264613

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1nc2ccccc2o1
InChIInChI=1S/C20H17ClFN3O4/c1-12(24-19(27)20-25-16-4-2-3-5-17(16)29-20)8-9-23-18(26)11-28-13-6-7-14(21)15(22)10-13/h2-7,10H,1,8-9,11H2,(H,23,26)(H,24,27)
InChIKeyUHFAPFIELBRNCM-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.45
Rot. Bonds8

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide (PubChem CID 155264613) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
PubChem CID155264613
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1nc2ccccc2o1
InChIInChI=1S/C20H17ClFN3O4/c1-12(24-19(27)20-25-16-4-2-3-5-17(16)29-20)8-9-23-18(26)11-28-13-6-7-14(21)15(22)10-13/h2-7,10H,1,8-9,11H2,(H,23,26)(H,24,27)
InChIKeyUHFAPFIELBRNCM-UHFFFAOYSA-N
XLogP3.45
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-5-carboxamide
CID 155264572
N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 170002997
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(trifluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264848
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 138632707
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide
CID 155264645
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 155264774
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
CID 155265235
benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate
CID 155302893

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide (CID 155264613) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is UHFAPFIELBRNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-12(24-19(27)20-25-16-4-2-3-5-17(16)29-20)8-9-23-18(26)11-28-13-6-7-14(21)15(22)10-13/h2-7,10H,1,8-9,11H2,(H,23,26)(H,24,27).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 417.82 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 155264613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).