4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid

C21H28ClNO4 — CID 54382694

IUPAC4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCN(C)C(CC(C)(C)OC(=O)C=CC(=O)O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H28ClNO4/c1-20(2,27-19(26)11-10-18(24)25)14-17(23(3)4)21(12-5-13-21)15-6-8-16(22)9-7-15/h6-11,17H,5,12-14H2,1-4H3,(H,24,25)
InChIKeyVBAYRNBTNXXNNO-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.04
Rot. Bonds8

About 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid

4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 54382694) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID54382694
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCN(C)C(CC(C)(C)OC(=O)C=CC(=O)O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H28ClNO4/c1-20(2,27-19(26)11-10-18(24)25)14-17(23(3)4)21(12-5-13-21)15-6-8-16(22)9-7-15/h6-11,17H,5,12-14H2,1-4H3,(H,24,25)
InChIKeyVBAYRNBTNXXNNO-UHFFFAOYSA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid (CID 54382694) is 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid is CN(C)C(CC(C)(C)OC(=O)C=CC(=O)O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is VBAYRNBTNXXNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-20(2,27-19(26)11-10-18(24)25)14-17(23(3)4)21(12-5-13-21)15-6-8-16(22)9-7-15/h6-11,17H,5,12-14H2,1-4H3,(H,24,25).
What are the key properties of 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid?
4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 393.91 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54382694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).