(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid

C13H13NO4 — CID 166357885

IUPAC(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid
SMILESCC#CCCNC(=O)c1coc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13NO4/c1-2-3-4-7-14-13(17)10-8-11(18-9-10)5-6-12(15)16/h5-6,8-9H,4,7H2,1H3,(H,14,17)(H,15,16)/b6-5+
InChIKeyOMBJOHQLVIBNNN-AATRIKPKSA-N
MW247.25 g/mol
LogP1.52
Rot. Bonds5

About (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid

(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid (PubChem CID 166357885) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid
PubChem CID166357885
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid
SMILESCC#CCCNC(=O)c1coc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13NO4/c1-2-3-4-7-14-13(17)10-8-11(18-9-10)5-6-12(15)16/h5-6,8-9H,4,7H2,1H3,(H,14,17)(H,15,16)/b6-5+
InChIKeyOMBJOHQLVIBNNN-AATRIKPKSA-N
XLogP1.52
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid (CID 166357885) is (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid is CC#CCCNC(=O)c1coc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is OMBJOHQLVIBNNN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-3-4-7-14-13(17)10-8-11(18-9-10)5-6-12(15)16/h5-6,8-9H,4,7H2,1H3,(H,14,17)(H,15,16)/b6-5+.
What are the key properties of (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 166357885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).