(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid

C20H16O3 — CID 135232225

IUPAC(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc(-c2cccc3ccccc23)o1)=C\C(=O)O
InChIInChI=1S/C20H16O3/c1-14(13-20(21)22)9-10-16-11-12-19(23-16)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,21,22)/b10-9+,14-13+
InChIKeySJNGWTLNSYUEFM-LBSPPQMYSA-N
MW304.35 g/mol
LogP5.14
Rot. Bonds4

About (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid (PubChem CID 135232225) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid
PubChem CID135232225
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc(-c2cccc3ccccc23)o1)=C\C(=O)O
InChIInChI=1S/C20H16O3/c1-14(13-20(21)22)9-10-16-11-12-19(23-16)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,21,22)/b10-9+,14-13+
InChIKeySJNGWTLNSYUEFM-LBSPPQMYSA-N
XLogP5.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid (CID 135232225) is (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid is CC(/C=C/c1ccc(-c2cccc3ccccc23)o1)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid?
The InChIKey is SJNGWTLNSYUEFM-LBSPPQMYSA-N. The full InChI is InChI=1S/C20H16O3/c1-14(13-20(21)22)9-10-16-11-12-19(23-16)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,21,22)/b10-9+,14-13+.
What are the key properties of (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid has a molecular weight of 304.35 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 135232225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).