prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate

C23H21ClFNO5 — CID 54565454

IUPACprop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
SMILESC#CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(OC(C)C#C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C23H21ClFNO5/c1-5-11-30-23(29)17-10-8-7-9-16(17)22(28)26(15(4)27)20-13-21(31-14(3)6-2)18(24)12-19(20)25/h1-2,12-14H,7-11H2,3-4H3
InChIKeyZTMOHBWAYIPIKI-UHFFFAOYSA-N
MW445.87 g/mol
LogP3.81
Rot. Bonds6

About prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate

prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 54565454) has the molecular formula C23H21ClFNO5 and a molecular weight of 445.87 g/mol. Its IUPAC name is prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID54565454
Molecular FormulaC23H21ClFNO5
Molecular Weight445.87 g/mol
Exact Mass445.11
IUPAC Nameprop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
SMILESC#CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(OC(C)C#C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C23H21ClFNO5/c1-5-11-30-23(29)17-10-8-7-9-16(17)22(28)26(15(4)27)20-13-21(31-14(3)6-2)18(24)12-19(20)25/h1-2,12-14H,7-11H2,3-4H3
InChIKeyZTMOHBWAYIPIKI-UHFFFAOYSA-N
XLogP3.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
CID 18328197
(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 22860353
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979871
methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 70165042
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328362
2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096764
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54391544
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate (CID 54565454) is prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate is C#CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(OC(C)C#C)c(Cl)cc2F)CCCC1.
What is the InChIKey of prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is ZTMOHBWAYIPIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO5/c1-5-11-30-23(29)17-10-8-7-9-16(17)22(28)26(15(4)27)20-13-21(31-14(3)6-2)18(24)12-19(20)25/h1-2,12-14H,7-11H2,3-4H3.
What are the key properties of prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate?
prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 445.87 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54565454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).