ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate

C24H22ClN3O4 — CID 143840537

IUPACethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3nc4c([nH]3)CCC=C4)cc2)c(Cl)c1
InChIInChI=1S/C24H22ClN3O4/c1-2-31-22(29)14-15-7-12-21(18(25)13-15)32-17-10-8-16(9-11-17)26-24(30)23-27-19-5-3-4-6-20(19)28-23/h3,5,7-13H,2,4,6,14H2,1H3,(H,26,30)(H,27,28)
InChIKeyQTHHGNIGRNSMRM-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.17
Rot. Bonds7

About ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate

ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate (PubChem CID 143840537) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate
PubChem CID143840537
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Nameethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3nc4c([nH]3)CCC=C4)cc2)c(Cl)c1
InChIInChI=1S/C24H22ClN3O4/c1-2-31-22(29)14-15-7-12-21(18(25)13-15)32-17-10-8-16(9-11-17)26-24(30)23-27-19-5-3-4-6-20(19)28-23/h3,5,7-13H,2,4,6,14H2,1H3,(H,26,30)(H,27,28)
InChIKeyQTHHGNIGRNSMRM-UHFFFAOYSA-N
XLogP5.17
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70984920
ethyl 2-[3-chloro-4-[4-[(5-hydroxy-1H-indole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 143840555
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70985006
ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
CID 70985035
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 143840471
ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
CID 70985038
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
ethyl 2-[3-chloro-4-[[5-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]phenyl]acetate
CID 70985167
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate (CID 143840537) is ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3nc4c([nH]3)CCC=C4)cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate?
The InChIKey is QTHHGNIGRNSMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-2-31-22(29)14-15-7-12-21(18(25)13-15)32-17-10-8-16(9-11-17)26-24(30)23-27-19-5-3-4-6-20(19)28-23/h3,5,7-13H,2,4,6,14H2,1H3,(H,26,30)(H,27,28).
What are the key properties of ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate?
ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate has a molecular weight of 451.91 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate is sourced from PubChem (CID 143840537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).