1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate

C20H11O4- — CID 54692427

IUPAC1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate
SMILESO=C(O)C(=O)/C=C/c1c([O-])cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8+
InChIKeyXDSTVDYTLSEQEM-CMDGGOBGSA-M
MW315.30 g/mol
LogP3.32
Rot. Bonds3

About 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate

1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate (PubChem CID 54692427) has the molecular formula C20H11O4- and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate.

Molecular Properties

Compound Name1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate
PubChem CID54692427
Molecular FormulaC20H11O4-
Molecular Weight315.30 g/mol
Exact Mass315.07
IUPAC Name1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate
SMILESO=C(O)C(=O)/C=C/c1c([O-])cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8+
InChIKeyXDSTVDYTLSEQEM-CMDGGOBGSA-M
XLogP3.32
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate?
The IUPAC name of 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate (CID 54692427) is 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate.
What is the SMILES notation for 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate?
The canonical SMILES for 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate is O=C(O)C(=O)/C=C/c1c([O-])cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate?
The InChIKey is XDSTVDYTLSEQEM-CMDGGOBGSA-M. The full InChI is InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8+.
What are the key properties of 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate?
1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate has a molecular weight of 315.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate is sourced from PubChem (CID 54692427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).