(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C18H17ClFNO5 — CID 22860353

IUPAC(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC#CC(C)Oc1cc(N(C(C)=O)C(=O)/C(C)=C(/C)C(=O)O)c(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5/c1-6-9(2)26-16-8-15(14(20)7-13(16)19)21(12(5)22)17(23)10(3)11(4)18(24)25/h1,7-9H,2-5H3,(H,24,25)/b11-10-
InChIKeySDORBBFARHACRB-KHPPLWFESA-N
MW381.79 g/mol
LogP3.18
Rot. Bonds5

About (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 22860353) has the molecular formula C18H17ClFNO5 and a molecular weight of 381.79 g/mol. Its IUPAC name is (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID22860353
Molecular FormulaC18H17ClFNO5
Molecular Weight381.79 g/mol
Exact Mass381.08
IUPAC Name(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC#CC(C)Oc1cc(N(C(C)=O)C(=O)/C(C)=C(/C)C(=O)O)c(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5/c1-6-9(2)26-16-8-15(14(20)7-13(16)19)21(12(5)22)17(23)10(3)11(4)18(24)25/h1,7-9H,2-5H3,(H,24,25)/b11-10-
InChIKeySDORBBFARHACRB-KHPPLWFESA-N
XLogP3.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
CID 54565454
2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
CID 18328197
2-but-3-yn-2-yloxy-4-chlorobenzoic acid
CID 106795143
4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine
CID 142043392
(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 110193056
1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
CID 106795011
8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 158867899
2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid
CID 136593698
2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid
CID 141015580
2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 22860353) is (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is C#CC(C)Oc1cc(N(C(C)=O)C(=O)/C(C)=C(/C)C(=O)O)c(F)cc1Cl.
What is the InChIKey of (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SDORBBFARHACRB-KHPPLWFESA-N. The full InChI is InChI=1S/C18H17ClFNO5/c1-6-9(2)26-16-8-15(14(20)7-13(16)19)21(12(5)22)17(23)10(3)11(4)18(24)25/h1,7-9H,2-5H3,(H,24,25)/b11-10-.
What are the key properties of (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 381.79 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 22860353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).