[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate

C18H18ClNO3 — CID 4311119

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C18H18ClNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3
InChIKeyYKDIIHNSRBMOTD-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.73
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4311119) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4311119
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C18H18ClNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3
InChIKeyYKDIIHNSRBMOTD-UHFFFAOYSA-N
XLogP3.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4242907
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6087622
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464849
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2477829
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
CID 7365777
2-(3,5-dichlorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623947
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5218471
4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde
CID 60625346

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate (CID 4311119) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is YKDIIHNSRBMOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 331.80 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4311119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).