methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate

C30H23ClN2O3 — CID 59267657

IUPACmethyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Oc3nc4cc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)cc2)CC1
InChIInChI=1S/C30H23ClN2O3/c1-35-28(34)30(15-16-30)22-11-13-23(14-12-22)36-29-32-26-17-24(25(31)18-27(26)33-29)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3,(H,32,33)
InChIKeyVJXMORFXCPTBDL-UHFFFAOYSA-N
MW494.98 g/mol
LogP7.55
Rot. Bonds6

About methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 59267657) has the molecular formula C30H23ClN2O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID59267657
Molecular FormulaC30H23ClN2O3
Molecular Weight494.98 g/mol
Exact Mass494.14
IUPAC Namemethyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Oc3nc4cc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)cc2)CC1
InChIInChI=1S/C30H23ClN2O3/c1-35-28(34)30(15-16-30)22-11-13-23(14-12-22)36-29-32-26-17-24(25(31)18-27(26)33-29)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3,(H,32,33)
InChIKeyVJXMORFXCPTBDL-UHFFFAOYSA-N
XLogP7.55
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 59267657) is methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(Oc3nc4cc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is VJXMORFXCPTBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O3/c1-35-28(34)30(15-16-30)22-11-13-23(14-12-22)36-29-32-26-17-24(25(31)18-27(26)33-29)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3,(H,32,33).
What are the key properties of methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 494.98 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59267657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).