5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid

C15H11NO3 — CID 170800668

IUPAC5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
SMILESN#CCC=Cc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H11NO3/c16-10-2-1-3-11-4-6-12(7-5-11)13-8-9-14(19-13)15(17)18/h1,3-9H,2H2,(H,17,18)
InChIKeyAGPKFCUEYBPNQZ-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.57
Rot. Bonds4

About 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid

5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid (PubChem CID 170800668) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
PubChem CID170800668
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
SMILESN#CCC=Cc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H11NO3/c16-10-2-1-3-11-4-6-12(7-5-11)13-8-9-14(19-13)15(17)18/h1,3-9H,2H2,(H,17,18)
InChIKeyAGPKFCUEYBPNQZ-UHFFFAOYSA-N
XLogP3.57
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(3-hydroxyprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169454193
5-[4-(3-aminoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169464455
5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]furan-2-carboxylic acid
CID 169468485
5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
CID 170491448
4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile
CID 57091596
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
CID 171871244
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
4-(4-ethylphenyl)but-3-enenitrile
CID 170799212
4-(3-cyanoprop-1-enyl)benzamide
CID 170799783
5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid
CID 58985443
5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
CID 66257827

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid (CID 170800668) is 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid is N#CCC=Cc1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid?
The InChIKey is AGPKFCUEYBPNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c16-10-2-1-3-11-4-6-12(7-5-11)13-8-9-14(19-13)15(17)18/h1,3-9H,2H2,(H,17,18).
What are the key properties of 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid?
5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 170800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).