(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

C21H18Cl3FN2O3 — CID 138632707

IUPAC(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl3FN2O3/c1-13(27-20(28)7-3-14-2-5-16(22)18(24)10-14)8-9-26-21(29)12-30-15-4-6-17(23)19(25)11-15/h2-7,10-11H,1,8-9,12H2,(H,26,29)(H,27,28)/b7-3+
InChIKeyJBYPVLMAKDWZCL-XVNBXDOJSA-N
MW471.74 g/mol
LogP5.01
Rot. Bonds9

About (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 138632707) has the molecular formula C21H18Cl3FN2O3 and a molecular weight of 471.74 g/mol. Its IUPAC name is (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID138632707
Molecular FormulaC21H18Cl3FN2O3
Molecular Weight471.74 g/mol
Exact Mass470.04
IUPAC Name(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl3FN2O3/c1-13(27-20(28)7-3-14-2-5-16(22)18(24)10-14)8-9-26-21(29)12-30-15-4-6-17(23)19(25)11-15/h2-7,10-11H,1,8-9,12H2,(H,26,29)(H,27,28)/b7-3+
InChIKeyJBYPVLMAKDWZCL-XVNBXDOJSA-N
XLogP5.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]-5-[(E)-2-cyclopropylethenyl]pyridine-2-carboxamide
CID 155264545
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide
CID 138632706
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide
CID 155264616
2-acetamido-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]thiophene-3-carboxamide
CID 155264630
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
CID 155265235
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]-1,3-benzoxazole-2-carboxamide
CID 155264613
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-5-carboxamide
CID 155264572
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 138632707) is (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is JBYPVLMAKDWZCL-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H18Cl3FN2O3/c1-13(27-20(28)7-3-14-2-5-16(22)18(24)10-14)8-9-26-21(29)12-30-15-4-6-17(23)19(25)11-15/h2-7,10-11H,1,8-9,12H2,(H,26,29)(H,27,28)/b7-3+.
What are the key properties of (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 471.74 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 138632707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).