methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate

C25H21Cl2N3O4 — CID 143659583

IUPACmethyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(-c2nc3ccc(C(=O)NC4=CC=C(C)C=CC4)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O4/c1-14-4-3-5-16(8-6-14)28-25(32)15-7-9-20-21(10-15)30-24(29-20)23-18(26)11-17(12-19(23)27)34-13-22(31)33-2/h3-4,6-12H,5,13H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyGIYGWEQMONTYCB-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.61
Rot. Bonds6

About methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate (PubChem CID 143659583) has the molecular formula C25H21Cl2N3O4 and a molecular weight of 498.37 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate
PubChem CID143659583
Molecular FormulaC25H21Cl2N3O4
Molecular Weight498.37 g/mol
Exact Mass497.09
IUPAC Namemethyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(-c2nc3ccc(C(=O)NC4=CC=C(C)C=CC4)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O4/c1-14-4-3-5-16(8-6-14)28-25(32)15-7-9-20-21(10-15)30-24(29-20)23-18(26)11-17(12-19(23)27)34-13-22(31)33-2/h3-4,6-12H,5,13H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyGIYGWEQMONTYCB-UHFFFAOYSA-N
XLogP5.61
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9969021
CID 9969021
CID 11518511
CID 11518511
CID 5343894
CID 5343894
CID 9902666
CID 9902666
CID 9924991
CID 9924991
CID 9947651
CID 9947651
CID 10155700
CID 10155700
CID 10177646
CID 10177646
CID 10181185
CID 10181185
CID 10222496
CID 10222496
CID 10292206
CID 10292206
CID 11219756
CID 11219756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate (CID 143659583) is methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate is COC(=O)COc1cc(Cl)c(-c2nc3ccc(C(=O)NC4=CC=C(C)C=CC4)cc3[nH]2)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
The InChIKey is GIYGWEQMONTYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4/c1-14-4-3-5-16(8-6-14)28-25(32)15-7-9-20-21(10-15)30-24(29-20)23-18(26)11-17(12-19(23)27)34-13-22(31)33-2/h3-4,6-12H,5,13H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate has a molecular weight of 498.37 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate is sourced from PubChem (CID 143659583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).