2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid

C16H16N2O2 — CID 67898364

IUPAC2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid
SMILESC=CCc1cccc(C(=O)O)c1C(C=C)c1cnc[nH]1
InChIInChI=1S/C16H16N2O2/c1-3-6-11-7-5-8-13(16(19)20)15(11)12(4-2)14-9-17-10-18-14/h3-5,7-10,12H,1-2,6H2,(H,17,18)(H,19,20)
InChIKeyOHDVMHMOIQPKPX-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.15
Rot. Bonds6

About 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid

2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid (PubChem CID 67898364) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid
PubChem CID67898364
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid
SMILESC=CCc1cccc(C(=O)O)c1C(C=C)c1cnc[nH]1
InChIInChI=1S/C16H16N2O2/c1-3-6-11-7-5-8-13(16(19)20)15(11)12(4-2)14-9-17-10-18-14/h3-5,7-10,12H,1-2,6H2,(H,17,18)(H,19,20)
InChIKeyOHDVMHMOIQPKPX-UHFFFAOYSA-N
XLogP3.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-[1-(1H-imidazol-5-yl)prop-2-enyl]phenol
CID 70276529
2-prop-2-enylbenzoic acid
CID 2752991
prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate
CID 70359763
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
CID 154036671
4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
CID 139984847
2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid
CID 70393135
(2-chloro-6-ethylphenyl)-(1H-imidazol-5-yl)methanol
CID 58951912
3,5-bis(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984848
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
8-prop-2-enylnaphthalene-1,6-dicarboxylic acid
CID 139984792
3-amino-2-prop-2-enylbenzoic acid
CID 66692931

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid?
The IUPAC name of 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid (CID 67898364) is 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid?
The canonical SMILES for 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid is C=CCc1cccc(C(=O)O)c1C(C=C)c1cnc[nH]1.
What is the InChIKey of 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid?
The InChIKey is OHDVMHMOIQPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-6-11-7-5-8-13(16(19)20)15(11)12(4-2)14-9-17-10-18-14/h3-5,7-10,12H,1-2,6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid?
2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-yl)prop-2-enyl]-3-prop-2-enylbenzoic acid is sourced from PubChem (CID 67898364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).