(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one

C19H17NO — CID 162658625

IUPAC(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one
SMILESO=C(/C=C/C=C/C=C/C=C/c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C19H17NO/c21-19(17-11-6-5-7-12-17)15-9-4-2-1-3-8-13-18-14-10-16-20-18/h1-16,20H/b3-1+,4-2+,13-8+,15-9+
InChIKeyDJUQWBMTVQZSFU-NDVZPQIYSA-N
MW275.35 g/mol
LogP4.58
Rot. Bonds6

About (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 162658625) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID162658625
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one
SMILESO=C(/C=C/C=C/C=C/C=C/c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C19H17NO/c21-19(17-11-6-5-7-12-17)15-9-4-2-1-3-8-13-18-14-10-16-20-18/h1-16,20H/b3-1+,4-2+,13-8+,15-9+
InChIKeyDJUQWBMTVQZSFU-NDVZPQIYSA-N
XLogP4.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one (CID 162658625) is (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one is O=C(/C=C/C=C/C=C/C=C/c1ccc[nH]1)c1ccccc1.
What is the InChIKey of (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is DJUQWBMTVQZSFU-NDVZPQIYSA-N. The full InChI is InChI=1S/C19H17NO/c21-19(17-11-6-5-7-12-17)15-9-4-2-1-3-8-13-18-14-10-16-20-18/h1-16,20H/b3-1+,4-2+,13-8+,15-9+.
What are the key properties of (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 275.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 162658625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).