tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate

C25H31ClN2O5 — CID 174576833

IUPACtert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc21.CC(C)(C)OC=O
InChIInChI=1S/C20H21ClN2O3.C5H10O2/c1-20(2,3)26-18(24)17(11-13-7-5-4-6-8-13)23-16-12-14(21)9-10-15(16)22-19(23)25;1-5(2,3)7-4-6/h4-10,12,17H,11H2,1-3H3,(H,22,25);4H,1-3H3
InChIKeySUVSYJREOMTCQL-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate

tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate (PubChem CID 174576833) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate
PubChem CID174576833
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Nametert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc21.CC(C)(C)OC=O
InChIInChI=1S/C20H21ClN2O3.C5H10O2/c1-20(2,3)26-18(24)17(11-13-7-5-4-6-8-13)23-16-12-14(21)9-10-15(16)22-19(23)25;1-5(2,3)7-4-6/h4-10,12,17H,11H2,1-3H3,(H,22,25);4H,1-3H3
InChIKeySUVSYJREOMTCQL-UHFFFAOYSA-N
XLogP5.07
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
CID 102000912
5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one
CID 66755456
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
tert-butyl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674957
2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)acetic acid
CID 10704472
methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate
CID 140901178
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
5-chloro-3-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208257
tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate
CID 10502137
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate?
The IUPAC name of tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate (CID 174576833) is tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate.
What is the SMILES notation for tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate?
The canonical SMILES for tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate is CC(C)(C)OC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc21.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate?
The InChIKey is SUVSYJREOMTCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3.C5H10O2/c1-20(2,3)26-18(24)17(11-13-7-5-4-6-8-13)23-16-12-14(21)9-10-15(16)22-19(23)25;1-5(2,3)7-4-6/h4-10,12,17H,11H2,1-3H3,(H,22,25);4H,1-3H3.
What are the key properties of tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate?
tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate has a molecular weight of 474.99 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate is sourced from PubChem (CID 174576833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).