(1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one

C15H14N2O2 — CID 155542650

IUPAC(1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccc[nH]1)/C=C/c1ccc[nH]1
InChIInChI=1S/C15H14N2O2/c18-14(7-5-12-3-1-9-16-12)11-15(19)8-6-13-4-2-10-17-13/h1-11,16-18H/b7-5+,8-6+,14-11-
InChIKeyZNNBVJGJGPEHHG-XTYDYNBASA-N
MW254.29 g/mol
LogP3.08
Rot. Bonds5

About (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 155542650) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID155542650
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccc[nH]1)/C=C/c1ccc[nH]1
InChIInChI=1S/C15H14N2O2/c18-14(7-5-12-3-1-9-16-12)11-15(19)8-6-13-4-2-10-17-13/h1-11,16-18H/b7-5+,8-6+,14-11-
InChIKeyZNNBVJGJGPEHHG-XTYDYNBASA-N
XLogP3.08
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one (CID 155542650) is (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one is O=C(/C=C(O)/C=C/c1ccc[nH]1)/C=C/c1ccc[nH]1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is ZNNBVJGJGPEHHG-XTYDYNBASA-N. The full InChI is InChI=1S/C15H14N2O2/c18-14(7-5-12-3-1-9-16-12)11-15(19)8-6-13-4-2-10-17-13/h1-11,16-18H/b7-5+,8-6+,14-11-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 254.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1,7-bis(1H-pyrrol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 155542650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).