[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C20H18ClNO6 — CID 8660962

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1C
InChIInChI=1S/C20H18ClNO6/c1-10-18(12(3)23)11(2)22-19(10)15(24)8-26-17(25)5-4-13-6-14(21)20-16(7-13)27-9-28-20/h4-7,22H,8-9H2,1-3H3/b5-4+
InChIKeyAGHDMMUODWOQMV-SNAWJCMRSA-N
MW403.82 g/mol
LogP3.66
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8660962) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8660962
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1C
InChIInChI=1S/C20H18ClNO6/c1-10-18(12(3)23)11(2)22-19(10)15(24)8-26-17(25)5-4-13-6-14(21)20-16(7-13)27-9-28-20/h4-7,22H,8-9H2,1-3H3/b5-4+
InChIKeyAGHDMMUODWOQMV-SNAWJCMRSA-N
XLogP3.66
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4290108
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673961
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661007
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660928

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8660962) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is AGHDMMUODWOQMV-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-10-18(12(3)23)11(2)22-19(10)15(24)8-26-17(25)5-4-13-6-14(21)20-16(7-13)27-9-28-20/h4-7,22H,8-9H2,1-3H3/b5-4+.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 403.82 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8660962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).