(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

C29H37ClN2O2 — CID 16719242

IUPAC(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
SMILESCC(C)Oc1ccc(/C=C/[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C29H37ClN2O2/c1-20(2)34-27-14-11-22(18-25(27)30)7-8-23(15-16-33)17-21-9-12-24(13-10-21)26-19-32(6)28(31-26)29(3,4)5/h7-14,18-20,23,33H,15-17H2,1-6H3/b8-7+/t23-/m1/s1
InChIKeyLZYWOGUXPXVQJS-NDEDVSTASA-N
MW481.08 g/mol
LogP7.08
Rot. Bonds9

About (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

(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 (PubChem CID 16719242) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16719242
Molecular FormulaC29H37ClN2O2
Molecular Weight481.08 g/mol
Exact Mass480.25
IUPAC Name(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
SMILESCC(C)Oc1ccc(/C=C/[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C29H37ClN2O2/c1-20(2)34-27-14-11-22(18-25(27)30)7-8-23(15-16-33)17-21-9-12-24(13-10-21)26-19-32(6)28(31-26)29(3,4)5/h7-14,18-20,23,33H,15-17H2,1-6H3/b8-7+/t23-/m1/s1
InChIKeyLZYWOGUXPXVQJS-NDEDVSTASA-N
XLogP7.08
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.08
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde
CID 160984344
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050
methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
CID 68651856
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-3-amino-3-oxopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630051
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[1-(sulfonylamino)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 89090892
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11497387

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1ccc(/C=C/[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl.
What is the InChIKey of (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?
The InChIKey is LZYWOGUXPXVQJS-NDEDVSTASA-N. The full InChI is InChI=1S/C29H37ClN2O2/c1-20(2)34-27-14-11-22(18-25(27)30)7-8-23(15-16-33)17-21-9-12-24(13-10-21)26-19-32(6)28(31-26)29(3,4)5/h7-14,18-20,23,33H,15-17H2,1-6H3/b8-7+/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.08 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16719242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).