[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate

C29H35N3O4 — CID 69490481

IUPAC[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1C#N
InChIInChI=1S/C29H35N3O4/c1-6-15-35-26-12-11-22(17-23(26)18-30)27(34)36-24(13-14-33)16-20-7-9-21(10-8-20)25-19-32(5)28(31-25)29(2,3)4/h7-12,17,19,24,33H,6,13-16H2,1-5H3/t24-/m1/s1
InChIKeyHNHBJWIIFMXQER-XMMPIXPASA-N
MW489.62 g/mol
LogP5.20
Rot. Bonds10

About [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate

[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate (PubChem CID 69490481) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate
PubChem CID69490481
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1C#N
InChIInChI=1S/C29H35N3O4/c1-6-15-35-26-12-11-22(17-23(26)18-30)27(34)36-24(13-14-33)16-20-7-9-21(10-8-20)25-19-32(5)28(31-25)29(2,3)4/h7-12,17,19,24,33H,6,13-16H2,1-5H3/t24-/m1/s1
InChIKeyHNHBJWIIFMXQER-XMMPIXPASA-N
XLogP5.20
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11620744
3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 68651912
3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 143461399
(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 147589038
N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 69326972
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1,4-dihydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 16660203
(E,3S)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)pent-4-en-1-ol
CID 16719242
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide
CID 159638589
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652012
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate?
The IUPAC name of [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate (CID 69490481) is [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1C#N.
What is the InChIKey of [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate?
The InChIKey is HNHBJWIIFMXQER-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35N3O4/c1-6-15-35-26-12-11-22(17-23(26)18-30)27(34)36-24(13-14-33)16-20-7-9-21(10-8-20)25-19-32(5)28(31-25)29(2,3)4/h7-12,17,19,24,33H,6,13-16H2,1-5H3/t24-/m1/s1.
What are the key properties of [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate?
[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate has a molecular weight of 489.62 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl] 3-cyano-4-propoxybenzoate is sourced from PubChem (CID 69490481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).