6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one

C18H16ClNO3 — CID 54728748

IUPAC6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one
SMILESCc1c(O)cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc1=O
InChIInChI=1S/C18H16ClNO3/c1-13-17(21)12-14(23-18(13)22)8-6-4-2-3-5-7-9-16-15(19)10-11-20-16/h2-12,20-21H,1H3/b4-2+,5-3+,8-6+,9-7+
InChIKeyXUQWAQPDNWJZBS-VTXBTNDESA-N
MW329.78 g/mol
LogP4.47
Rot. Bonds5

About 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one

6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one (PubChem CID 54728748) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one
PubChem CID54728748
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one
SMILESCc1c(O)cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc1=O
InChIInChI=1S/C18H16ClNO3/c1-13-17(21)12-14(23-18(13)22)8-6-4-2-3-5-7-9-16-15(19)10-11-20-16/h2-12,20-21H,1H3/b4-2+,5-3+,8-6+,9-7+
InChIKeyXUQWAQPDNWJZBS-VTXBTNDESA-N
XLogP4.47
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one (CID 54728748) is 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one is Cc1c(O)cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc1=O.
What is the InChIKey of 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one?
The InChIKey is XUQWAQPDNWJZBS-VTXBTNDESA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-13-17(21)12-14(23-18(13)22)8-6-4-2-3-5-7-9-16-15(19)10-11-20-16/h2-12,20-21H,1H3/b4-2+,5-3+,8-6+,9-7+.
What are the key properties of 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one?
6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one has a molecular weight of 329.78 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 54728748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).