5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid

C28H28N4O3 — CID 67577135

IUPAC5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid
SMILESO=C(O)C(C=CCn1cc(C(c2ccccc2)n2ccnc2)cn1)Oc1cccc2c1CCCC2
InChIInChI=1S/C28H28N4O3/c33-28(34)26(35-25-13-6-11-21-8-4-5-12-24(21)25)14-7-16-32-19-23(18-30-32)27(31-17-15-29-20-31)22-9-2-1-3-10-22/h1-3,6-7,9-11,13-15,17-20,26-27H,4-5,8,12,16H2,(H,33,34)
InChIKeyKVEMVAHXMXGKFY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.68
Rot. Bonds9

About 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid

5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid (PubChem CID 67577135) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid.

Molecular Properties

Compound Name5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid
PubChem CID67577135
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid
SMILESO=C(O)C(C=CCn1cc(C(c2ccccc2)n2ccnc2)cn1)Oc1cccc2c1CCCC2
InChIInChI=1S/C28H28N4O3/c33-28(34)26(35-25-13-6-11-21-8-4-5-12-24(21)25)14-7-16-32-19-23(18-30-32)27(31-17-15-29-20-31)22-9-2-1-3-10-22/h1-3,6-7,9-11,13-15,17-20,26-27H,4-5,8,12,16H2,(H,33,34)
InChIKeyKVEMVAHXMXGKFY-UHFFFAOYSA-N
XLogP4.68
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydrylimidazole;hydrobromide
CID 174865219
2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid
CID 19855453
methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate
CID 14975502
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
1-[4-[imidazol-1-yl(phenyl)methyl]phenyl]imidazole
CID 14594096
N-(3-methyl-1-phenylbutyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133184885
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
(2R)-N-[(R)-(3-methylphenyl)-phenylmethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100709443
N-(3-phenylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133261915
(2R)-N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100756989
(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 100544151
4-(4-benzylimidazol-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
CID 67577870

Frequently Asked Questions

What is the IUPAC name of 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid?
The IUPAC name of 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid (CID 67577135) is 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid.
What is the SMILES notation for 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid?
The canonical SMILES for 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid is O=C(O)C(C=CCn1cc(C(c2ccccc2)n2ccnc2)cn1)Oc1cccc2c1CCCC2.
What is the InChIKey of 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid?
The InChIKey is KVEMVAHXMXGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-28(34)26(35-25-13-6-11-21-8-4-5-12-24(21)25)14-7-16-32-19-23(18-30-32)27(31-17-15-29-20-31)22-9-2-1-3-10-22/h1-3,6-7,9-11,13-15,17-20,26-27H,4-5,8,12,16H2,(H,33,34).
What are the key properties of 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid?
5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid has a molecular weight of 468.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[imidazol-1-yl(phenyl)methyl]pyrazol-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pent-3-enoic acid is sourced from PubChem (CID 67577135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).