(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid

C14H12O3 — CID 116822597

IUPAC(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1coc2ccccc12
InChIInChI=1S/C14H12O3/c1-10(5-4-8-14(15)16)12-9-17-13-7-3-2-6-11(12)13/h2-9H,1H3,(H,15,16)/b8-4+,10-5+
InChIKeyDYWJIGDIBFWLAU-DXNUHORPSA-N
MW228.25 g/mol
LogP3.48
Rot. Bonds3

About (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid

(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid (PubChem CID 116822597) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid
PubChem CID116822597
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1coc2ccccc12
InChIInChI=1S/C14H12O3/c1-10(5-4-8-14(15)16)12-9-17-13-7-3-2-6-11(12)13/h2-9H,1H3,(H,15,16)/b8-4+,10-5+
InChIKeyDYWJIGDIBFWLAU-DXNUHORPSA-N
XLogP3.48
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.48
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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Related Compounds

(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
CID 116822539
(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid
CID 116822605
2-(1-benzofuran-3-yl)-2-diazoacetic acid
CID 123632265
1-benzofuran-3-yl-(1-methylcyclopropyl)methanone
CID 164656337
1-(1-benzofuran-3-yl)-2-hydroxypropan-1-one
CID 83697645
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CID 116866079
2-amino-1-(1-benzofuran-3-yl)-2-methylpropan-1-one
CID 116915418
(Z)-1-(1-benzofuran-3-yl)ethylidenehydrazine
CID 23219956
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
CID 89242212
CID 89242212
N',N'-dimethyl-1-benzofuran-3-carbohydrazide
CID 116848024
(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid
CID 116822591

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid (CID 116822597) is (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1coc2ccccc12.
What is the InChIKey of (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid?
The InChIKey is DYWJIGDIBFWLAU-DXNUHORPSA-N. The full InChI is InChI=1S/C14H12O3/c1-10(5-4-8-14(15)16)12-9-17-13-7-3-2-6-11(12)13/h2-9H,1H3,(H,15,16)/b8-4+,10-5+.
What are the key properties of (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid?
(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid has a molecular weight of 228.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).