5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide

C17H12ClNO3 — CID 52784606

IUPAC5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide
SMILESC#CCN(Cc1ccco1)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO3/c1-2-7-19(11-14-4-3-8-21-14)17(20)16-10-12-9-13(18)5-6-15(12)22-16/h1,3-6,8-10H,7,11H2
InChIKeyRFZBHMTTXIIOEI-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.95
Rot. Bonds4

About 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide

5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide (PubChem CID 52784606) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide
PubChem CID52784606
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide
SMILESC#CCN(Cc1ccco1)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO3/c1-2-7-19(11-14-4-3-8-21-14)17(20)16-10-12-9-13(18)5-6-15(12)22-16/h1,3-6,8-10H,7,11H2
InChIKeyRFZBHMTTXIIOEI-UHFFFAOYSA-N
XLogP3.95
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide (CID 52784606) is 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide is C#CCN(Cc1ccco1)C(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
The InChIKey is RFZBHMTTXIIOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-2-7-19(11-14-4-3-8-21-14)17(20)16-10-12-9-13(18)5-6-15(12)22-16/h1,3-6,8-10H,7,11H2.
What are the key properties of 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 52784606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).