methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate

C25H23N3O4 — CID 164611540

IUPACmethyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H23N3O4/c1-3-7-23-26-24-21(10-6-11-22(24)28(30)31)27(23)16-17-12-14-18(15-13-17)19-8-4-5-9-20(19)25(29)32-2/h4-6,8-15H,3,7,16H2,1-2H3
InChIKeyHFRXCHIUSCWUIQ-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.40
Rot. Bonds7

About methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate

methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 164611540) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID164611540
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H23N3O4/c1-3-7-23-26-24-21(10-6-11-22(24)28(30)31)27(23)16-17-12-14-18(15-13-17)19-8-4-5-9-20(19)25(29)32-2/h4-6,8-15H,3,7,16H2,1-2H3
InChIKeyHFRXCHIUSCWUIQ-UHFFFAOYSA-N
XLogP5.40
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benz-imidazole-7-carboxylate
CID 135723831
4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-phenyl]-methyl-amino}-methyl)-benzoic acid methyl ester
CID 10812819
2-[4-[[6-(Methoxycarbonylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 60148656
2-[4-[[4-Methyl-6-(propanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73347892
2-[4-[[6-(Butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73353934
2-[4-(2-Butylbenzimidazol-1-yl)methylphenyl]benzoic acid
CID 4110026
4''-[2-Butyl-6-(3,3-dimethyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid
CID 9982171
4''-[2-Butyl-7-(3-cyclohexyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid
CID 9984310
4''-(2-Butyl-6-pentylamino-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10027681
4''-(5-Acetylamino-2-butyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10094851
4''-(2-Butyl-6-methyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10250278
4''-(5-Amino-2-butyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10250336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate (CID 164611540) is methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate is CCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is HFRXCHIUSCWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-7-23-26-24-21(10-6-11-22(24)28(30)31)27(23)16-17-12-14-18(15-13-17)19-8-4-5-9-20(19)25(29)32-2/h4-6,8-15H,3,7,16H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 429.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 164611540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).