ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate

C24H23BrCl2N2O3 — CID 23405836

IUPACethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C2=CCCCC21Cc1ccc(Br)cc1
InChIInChI=1S/C24H23BrCl2N2O3/c1-2-32-22(30)15-28-23(31)29(20-12-18(26)11-19(27)13-20)21-5-3-4-10-24(21,28)14-16-6-8-17(25)9-7-16/h5-9,11-13H,2-4,10,14-15H2,1H3
InChIKeyQFEVNPXFGSWPDC-UHFFFAOYSA-N
MW538.27 g/mol
LogP6.61
Rot. Bonds6

About ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate

ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate (PubChem CID 23405836) has the molecular formula C24H23BrCl2N2O3 and a molecular weight of 538.27 g/mol. Its IUPAC name is ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate
PubChem CID23405836
Molecular FormulaC24H23BrCl2N2O3
Molecular Weight538.27 g/mol
Exact Mass536.03
IUPAC Nameethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C2=CCCCC21Cc1ccc(Br)cc1
InChIInChI=1S/C24H23BrCl2N2O3/c1-2-32-22(30)15-28-23(31)29(20-12-18(26)11-19(27)13-20)21-5-3-4-10-24(21,28)14-16-6-8-17(25)9-7-16/h5-9,11-13H,2-4,10,14-15H2,1H3
InChIKeyQFEVNPXFGSWPDC-UHFFFAOYSA-N
XLogP6.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.27
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate (CID 23405836) is ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate is CCOC(=O)CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C2=CCCCC21Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate?
The InChIKey is QFEVNPXFGSWPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N2O3/c1-2-32-22(30)15-28-23(31)29(20-12-18(26)11-19(27)13-20)21-5-3-4-10-24(21,28)14-16-6-8-17(25)9-7-16/h5-9,11-13H,2-4,10,14-15H2,1H3.
What are the key properties of ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate?
ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate has a molecular weight of 538.27 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate is sourced from PubChem (CID 23405836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).