2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid

C19H16O4 — CID 4736767

IUPAC2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
SMILESCOC(=O)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H16O4/c1-23-19(22)17(13-15-10-6-3-7-11-15)16(18(20)21)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,21)
InChIKeyBTTPFHZJCDGQJR-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.41
Rot. Bonds5

About 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid

2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid (PubChem CID 4736767) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
PubChem CID4736767
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
SMILESCOC(=O)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H16O4/c1-23-19(22)17(13-15-10-6-3-7-11-15)16(18(20)21)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,21)
InChIKeyBTTPFHZJCDGQJR-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid?
The IUPAC name of 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid (CID 4736767) is 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid.
What is the SMILES notation for 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid?
The canonical SMILES for 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid is COC(=O)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid?
The InChIKey is BTTPFHZJCDGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-23-19(22)17(13-15-10-6-3-7-11-15)16(18(20)21)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,21).
What are the key properties of 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid?
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid is sourced from PubChem (CID 4736767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).