2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide

C22H17Cl2N3O2 — CID 142235771

IUPAC2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(OC2=C(Cl)C=C(c3nc4ccc(C(N)=O)cc4[nH]3)CC=C2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O2/c1-12-5-7-15(11-16(12)23)29-20-4-2-3-14(9-17(20)24)22-26-18-8-6-13(21(25)28)10-19(18)27-22/h2,4-11H,3H2,1H3,(H2,25,28)(H,26,27)
InChIKeyVMGGBCGQSGVSGG-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.50
Rot. Bonds4

About 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide

2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 142235771) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide
PubChem CID142235771
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(OC2=C(Cl)C=C(c3nc4ccc(C(N)=O)cc4[nH]3)CC=C2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O2/c1-12-5-7-15(11-16(12)23)29-20-4-2-3-14(9-17(20)24)22-26-18-8-6-13(21(25)28)10-19(18)27-22/h2,4-11H,3H2,1H3,(H2,25,28)(H,26,27)
InChIKeyVMGGBCGQSGVSGG-UHFFFAOYSA-N
XLogP5.50
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide (CID 142235771) is 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide is Cc1ccc(OC2=C(Cl)C=C(c3nc4ccc(C(N)=O)cc4[nH]3)CC=C2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VMGGBCGQSGVSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c1-12-5-7-15(11-16(12)23)29-20-4-2-3-14(9-17(20)24)22-26-18-8-6-13(21(25)28)10-19(18)27-22/h2,4-11H,3H2,1H3,(H2,25,28)(H,26,27).
What are the key properties of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide?
2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 426.30 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-chloro-4-methylphenoxy)cyclohepta-1,3,5-trien-1-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142235771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).