dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate

C15H17NO7 — CID 73055806

IUPACdimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate
SMILESC=CCO/C(=C\n1c(C(=O)OC)ccc1C(=O)OC)C(=O)OC
InChIInChI=1S/C15H17NO7/c1-5-8-23-12(15(19)22-4)9-16-10(13(17)20-2)6-7-11(16)14(18)21-3/h5-7,9H,1,8H2,2-4H3/b12-9-
InChIKeyTXOGFGXVGQHKMX-XFXZXTDPSA-N
MW323.30 g/mol
LogP1.24
Rot. Bonds7

About dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate

dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate (PubChem CID 73055806) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate
PubChem CID73055806
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namedimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate
SMILESC=CCO/C(=C\n1c(C(=O)OC)ccc1C(=O)OC)C(=O)OC
InChIInChI=1S/C15H17NO7/c1-5-8-23-12(15(19)22-4)9-16-10(13(17)20-2)6-7-11(16)14(18)21-3/h5-7,9H,1,8H2,2-4H3/b12-9-
InChIKeyTXOGFGXVGQHKMX-XFXZXTDPSA-N
XLogP1.24
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate (CID 73055806) is dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate is C=CCO/C(=C\n1c(C(=O)OC)ccc1C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate?
The InChIKey is TXOGFGXVGQHKMX-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17NO7/c1-5-8-23-12(15(19)22-4)9-16-10(13(17)20-2)6-7-11(16)14(18)21-3/h5-7,9H,1,8H2,2-4H3/b12-9-.
What are the key properties of dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate?
dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate has a molecular weight of 323.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 73055806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).