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

C24H24N2O3 — CID 67577870

IUPAC4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
SMILESO=C(O)C(=CCn1cnc(Cc2ccccc2)c1)Oc1cccc2c1CCCC2
InChIInChI=1S/C24H24N2O3/c27-24(28)23(29-22-12-6-10-19-9-4-5-11-21(19)22)13-14-26-16-20(25-17-26)15-18-7-2-1-3-8-18/h1-3,6-8,10,12-13,16-17H,4-5,9,11,14-15H2,(H,27,28)
InChIKeyUQVSXSZEHJDYSE-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.40
Rot. Bonds7

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

4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (PubChem CID 67577870) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
PubChem CID67577870
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
SMILESO=C(O)C(=CCn1cnc(Cc2ccccc2)c1)Oc1cccc2c1CCCC2
InChIInChI=1S/C24H24N2O3/c27-24(28)23(29-22-12-6-10-19-9-4-5-11-21(19)22)13-14-26-16-20(25-17-26)15-18-7-2-1-3-8-18/h1-3,6-8,10,12-13,16-17H,4-5,9,11,14-15H2,(H,27,28)
InChIKeyUQVSXSZEHJDYSE-UHFFFAOYSA-N
XLogP4.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
CID 67577218
4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
CID 67577914
N-(3-phenylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100569732
5,6,7,8-tetrahydronaphthalen-1-yl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879726
4-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentan-3-one
CID 39349304
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentanoic acid
CID 112511655
1-benzyl-1-ethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112975009
N-(3-phenylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133261915
5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate
CID 116819882
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
phenylmethanamine;5,6,7,8-tetrahydronaphthalen-1-ol
CID 143731066
2-[2-(1-benzylimidazol-4-yl)ethoxy]benzoic acid
CID 57076106

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The IUPAC name of 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (CID 67577870) is 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The canonical SMILES for 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is O=C(O)C(=CCn1cnc(Cc2ccccc2)c1)Oc1cccc2c1CCCC2.
What is the InChIKey of 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The InChIKey is UQVSXSZEHJDYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-24(28)23(29-22-12-6-10-19-9-4-5-11-21(19)22)13-14-26-16-20(25-17-26)15-18-7-2-1-3-8-18/h1-3,6-8,10,12-13,16-17H,4-5,9,11,14-15H2,(H,27,28).
What are the key properties of 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid has a molecular weight of 388.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is sourced from PubChem (CID 67577870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).