ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate

C19H18ClNO4 — CID 6479504

IUPACethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+
InChIKeyZCILPXHVBKEIQK-MDZDMXLPSA-N
MW359.81 g/mol
LogP3.29
Rot. Bonds8

About ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate

ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate (PubChem CID 6479504) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
PubChem CID6479504
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Nameethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+
InChIKeyZCILPXHVBKEIQK-MDZDMXLPSA-N
XLogP3.29
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479230
ethanol;ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoate;(E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 159829005
(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150590
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
CID 24711857
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66401762
2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine
CID 137246484
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The IUPAC name of ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate (CID 6479504) is ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate is CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The InChIKey is ZCILPXHVBKEIQK-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+.
What are the key properties of ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate has a molecular weight of 359.81 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate is sourced from PubChem (CID 6479504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).