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

C19H18ClNO4 — CID 85470605

IUPACethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-16(22)10-9-15-7-5-11-21(15)13-14-6-3-4-8-17(14)20/h3-11H,2,12-13H2,1H3/b10-9+
InChIKeyBPIOFONJRYTCQB-MDZDMXLPSA-N
MW359.81 g/mol
LogP3.29
Rot. Bonds8

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

ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate (PubChem CID 85470605) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
PubChem CID85470605
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Nameethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-16(22)10-9-15-7-5-11-21(15)13-14-6-3-4-8-17(14)20/h3-11H,2,12-13H2,1H3/b10-9+
InChIKeyBPIOFONJRYTCQB-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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The IUPAC name of ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate (CID 85470605) is ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate is CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1Cl.
What is the InChIKey of ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The InChIKey is BPIOFONJRYTCQB-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-16(22)10-9-15-7-5-11-21(15)13-14-6-3-4-8-17(14)20/h3-11H,2,12-13H2,1H3/b10-9+.
What are the key properties of ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
ethyl (E)-6-[1-[(2-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-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate is sourced from PubChem (CID 85470605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).