[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate

C16H20ClNO2 — CID 177489768

IUPAC[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
SMILESC=C(Nc1ccc(Cl)cc1)/C(=C\C)OC(=O)C(C)(C)C
InChIInChI=1S/C16H20ClNO2/c1-6-14(20-15(19)16(3,4)5)11(2)18-13-9-7-12(17)8-10-13/h6-10,18H,2H2,1,3-5H3/b14-6+
InChIKeySQJXNUJAQMYZIJ-MKMNVTDBSA-N
MW293.79 g/mol
LogP4.76
Rot. Bonds4

About [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate

[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate (PubChem CID 177489768) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
PubChem CID177489768
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
SMILESC=C(Nc1ccc(Cl)cc1)/C(=C\C)OC(=O)C(C)(C)C
InChIInChI=1S/C16H20ClNO2/c1-6-14(20-15(19)16(3,4)5)11(2)18-13-9-7-12(17)8-10-13/h6-10,18H,2H2,1,3-5H3/b14-6+
InChIKeySQJXNUJAQMYZIJ-MKMNVTDBSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180
3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
CID 174281036
[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174768401
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758
4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline
CID 137398697
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate (CID 177489768) is [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate is C=C(Nc1ccc(Cl)cc1)/C(=C\C)OC(=O)C(C)(C)C.
What is the InChIKey of [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SQJXNUJAQMYZIJ-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-6-14(20-15(19)16(3,4)5)11(2)18-13-9-7-12(17)8-10-13/h6-10,18H,2H2,1,3-5H3/b14-6+.
What are the key properties of [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate has a molecular weight of 293.79 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177489768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).