1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate

C25H35ClN2O4S — CID 54011763

IUPAC1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate
SMILESCCCCCC(CC)(C(=O)OCC)C(=O)Oc1cnc(SCCC)n1Cc1ccccc1Cl
InChIInChI=1S/C25H35ClN2O4S/c1-5-9-12-15-25(7-3,22(29)31-8-4)23(30)32-21-17-27-24(33-16-6-2)28(21)18-19-13-10-11-14-20(19)26/h10-11,13-14,17H,5-9,12,15-16,18H2,1-4H3
InChIKeyKSVYOHHYCPCYBU-UHFFFAOYSA-N
MW495.09 g/mol
LogP6.53
Rot. Bonds14

About 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate

1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate (PubChem CID 54011763) has the molecular formula C25H35ClN2O4S and a molecular weight of 495.09 g/mol. Its IUPAC name is 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate.

Molecular Properties

Compound Name1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate
PubChem CID54011763
Molecular FormulaC25H35ClN2O4S
Molecular Weight495.09 g/mol
Exact Mass494.20
IUPAC Name1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate
SMILESCCCCCC(CC)(C(=O)OCC)C(=O)Oc1cnc(SCCC)n1Cc1ccccc1Cl
InChIInChI=1S/C25H35ClN2O4S/c1-5-9-12-15-25(7-3,22(29)31-8-4)23(30)32-21-17-27-24(33-16-6-2)28(21)18-19-13-10-11-14-20(19)26/h10-11,13-14,17H,5-9,12,15-16,18H2,1-4H3
InChIKeyKSVYOHHYCPCYBU-UHFFFAOYSA-N
XLogP6.53
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoate
CID 19351527
ethyl 4-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]butanoate
CID 19743676
2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 67736944
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 15280951
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
CID 23191510
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
CID 10695840
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate?
The IUPAC name of 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate (CID 54011763) is 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate.
What is the SMILES notation for 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate?
The canonical SMILES for 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate is CCCCCC(CC)(C(=O)OCC)C(=O)Oc1cnc(SCCC)n1Cc1ccccc1Cl.
What is the InChIKey of 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate?
The InChIKey is KSVYOHHYCPCYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O4S/c1-5-9-12-15-25(7-3,22(29)31-8-4)23(30)32-21-17-27-24(33-16-6-2)28(21)18-19-13-10-11-14-20(19)26/h10-11,13-14,17H,5-9,12,15-16,18H2,1-4H3.
What are the key properties of 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate?
1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate has a molecular weight of 495.09 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate is sourced from PubChem (CID 54011763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).