(E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid

C18H17NO4 — CID 5278345

IUPAC(E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESCc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIInChI=1S/C18H17NO4/c1-13-5-2-3-6-14(13)12-19-10-4-7-15(19)8-9-16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)/b9-8+
InChIKeyNSURDDQIZZAVJN-CMDGGOBGSA-N
MW311.34 g/mol
LogP2.47
Rot. Bonds7

About (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid

(E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 5278345) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID5278345
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESCc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIInChI=1S/C18H17NO4/c1-13-5-2-3-6-14(13)12-19-10-4-7-15(19)8-9-16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)/b9-8+
InChIKeyNSURDDQIZZAVJN-CMDGGOBGSA-N
XLogP2.47
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 5278345) is (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is Cc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is NSURDDQIZZAVJN-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13-5-2-3-6-14(13)12-19-10-4-7-15(19)8-9-16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)/b9-8+.
What are the key properties of (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 5278345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).