4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid

C23H32ClNO4 — CID 54463553

IUPAC4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid
SMILESCCC(CC)(CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)OC(=O)C=CC(=O)O
InChIInChI=1S/C23H32ClNO4/c1-5-22(6-2,29-21(28)13-12-20(26)27)16-19(25(3)4)23(14-7-15-23)17-8-10-18(24)11-9-17/h8-13,19H,5-7,14-16H2,1-4H3,(H,26,27)
InChIKeyXDHFAHCWFFCCDX-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.82
Rot. Bonds10

About 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid

4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 54463553) has the molecular formula C23H32ClNO4 and a molecular weight of 421.97 g/mol. Its IUPAC name is 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid
PubChem CID54463553
Molecular FormulaC23H32ClNO4
Molecular Weight421.97 g/mol
Exact Mass421.20
IUPAC Name4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid
SMILESCCC(CC)(CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)OC(=O)C=CC(=O)O
InChIInChI=1S/C23H32ClNO4/c1-5-22(6-2,29-21(28)13-12-20(26)27)16-19(25(3)4)23(14-7-15-23)17-8-10-18(24)11-9-17/h8-13,19H,5-7,14-16H2,1-4H3,(H,26,27)
InChIKeyXDHFAHCWFFCCDX-UHFFFAOYSA-N
XLogP4.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.82
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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Related Compounds

3-(4-Chlorobenzyl)-3-hydroxy-1-dimethylamino-pentane Hydrogenfumarate
CID 169442940
Sibutramine maleate
CID 44128414
But-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine;2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 117591145
(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
CID 11176916
4-[4-[1-(4-Chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid
CID 54382694
N-methyl-1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxypentylamine maleate
CID 67945511
but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine
CID 67945513
1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid
CID 67945526
bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
CID 67945527
1-Amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;but-2-enedioic acid
CID 67945530
(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol
CID 67945534
bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945536

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid (CID 54463553) is 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid is CCC(CC)(CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is XDHFAHCWFFCCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO4/c1-5-22(6-2,29-21(28)13-12-20(26)27)16-19(25(3)4)23(14-7-15-23)17-8-10-18(24)11-9-17/h8-13,19H,5-7,14-16H2,1-4H3,(H,26,27).
What are the key properties of 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid?
4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 421.97 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54463553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).