ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate

C25H22ClN3O5 — CID 70984920

IUPACethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccc(OC)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C25H22ClN3O5/c1-3-33-23(30)13-15-4-11-22(19(26)12-15)34-17-7-5-16(6-8-17)27-25(31)24-28-20-10-9-18(32-2)14-21(20)29-24/h4-12,14H,3,13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyCQAYEWKQRVVXSS-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.38
Rot. Bonds8

About ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate

ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate (PubChem CID 70984920) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate
PubChem CID70984920
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Nameethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccc(OC)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C25H22ClN3O5/c1-3-33-23(30)13-15-4-11-22(19(26)12-15)34-17-7-5-16(6-8-17)27-25(31)24-28-20-10-9-18(32-2)14-21(20)29-24/h4-12,14H,3,13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyCQAYEWKQRVVXSS-UHFFFAOYSA-N
XLogP5.38
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate with MolForge

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Related Compounds

2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 143840471
ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate
CID 143840537
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
ethyl 2-[3-chloro-4-[4-[(5-hydroxy-1H-indole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 143840555
ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
CID 70985035
ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70985006
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
CID 70985038
N-butyl-6-methoxy-1H-benzimidazole-2-carboxamide
CID 69198696
6-chloro-N-(4-pyridin-3-yloxyphenyl)-1H-benzimidazole-2-carboxamide
CID 68706033
ethyl 2-[4-[(2-methoxy-5-methylbenzoyl)amino]phenyl]acetate
CID 23453048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate (CID 70984920) is ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccc(OC)cc4[nH]3)cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate?
The InChIKey is CQAYEWKQRVVXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-3-33-23(30)13-15-4-11-22(19(26)12-15)34-17-7-5-16(6-8-17)27-25(31)24-28-20-10-9-18(32-2)14-21(20)29-24/h4-12,14H,3,13H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate?
ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate has a molecular weight of 479.92 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate is sourced from PubChem (CID 70984920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).