4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid

C17H18N2O3 — CID 67577161

IUPAC4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid
SMILESO=C(O)C(C=Cc1cnc[nH]1)Oc1cccc2c1CCCC2
InChIInChI=1S/C17H18N2O3/c20-17(21)16(9-8-13-10-18-11-19-13)22-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7-11,16H,1-2,4,6H2,(H,18,19)(H,20,21)
InChIKeyRJNVSJBDWKYPKG-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.83
Rot. Bonds5

About 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid

4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid (PubChem CID 67577161) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid
PubChem CID67577161
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid
SMILESO=C(O)C(C=Cc1cnc[nH]1)Oc1cccc2c1CCCC2
InChIInChI=1S/C17H18N2O3/c20-17(21)16(9-8-13-10-18-11-19-13)22-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7-11,16H,1-2,4,6H2,(H,18,19)(H,20,21)
InChIKeyRJNVSJBDWKYPKG-UHFFFAOYSA-N
XLogP2.83
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid?
The IUPAC name of 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid (CID 67577161) is 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid?
The canonical SMILES for 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid is O=C(O)C(C=Cc1cnc[nH]1)Oc1cccc2c1CCCC2.
What is the InChIKey of 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid?
The InChIKey is RJNVSJBDWKYPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(21)16(9-8-13-10-18-11-19-13)22-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7-11,16H,1-2,4,6H2,(H,18,19)(H,20,21).
What are the key properties of 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid?
4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-3-enoic acid is sourced from PubChem (CID 67577161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).