benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate

C34H31N3O4 — CID 118134541

IUPACbenzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate
SMILESCC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4cccc(C(=O)OCc5ccccc5)c4)[nH]3)cn2)cc1
InChIInChI=1S/C34H31N3O4/c1-23(38)34(2,3)22-41-29-15-12-25(13-16-29)30-17-14-28(19-35-30)32-36-20-31(37-32)26-10-7-11-27(18-26)33(39)40-21-24-8-5-4-6-9-24/h4-20H,21-22H2,1-3H3,(H,36,37)
InChIKeyDDIQNAFPUNGNMR-UHFFFAOYSA-N
MW545.64 g/mol
LogP7.16
Rot. Bonds10

About benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate

benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate (PubChem CID 118134541) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate
PubChem CID118134541
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Namebenzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate
SMILESCC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4cccc(C(=O)OCc5ccccc5)c4)[nH]3)cn2)cc1
InChIInChI=1S/C34H31N3O4/c1-23(38)34(2,3)22-41-29-15-12-25(13-16-29)30-17-14-28(19-35-30)32-36-20-31(37-32)26-10-7-11-27(18-26)33(39)40-21-24-8-5-4-6-9-24/h4-20H,21-22H2,1-3H3,(H,36,37)
InChIKeyDDIQNAFPUNGNMR-UHFFFAOYSA-N
XLogP7.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate?
The IUPAC name of benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate (CID 118134541) is benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate.
What is the SMILES notation for benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate?
The canonical SMILES for benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate is CC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4cccc(C(=O)OCc5ccccc5)c4)[nH]3)cn2)cc1.
What is the InChIKey of benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate?
The InChIKey is DDIQNAFPUNGNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-23(38)34(2,3)22-41-29-15-12-25(13-16-29)30-17-14-28(19-35-30)32-36-20-31(37-32)26-10-7-11-27(18-26)33(39)40-21-24-8-5-4-6-9-24/h4-20H,21-22H2,1-3H3,(H,36,37).
What are the key properties of benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate?
benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate has a molecular weight of 545.64 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[6-[4-(2,2-dimethyl-3-oxobutoxy)phenyl]-3-pyridinyl]-1H-imidazol-5-yl]benzoate is sourced from PubChem (CID 118134541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).