cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C30H25Cl2N3O3 — CID 90414251

IUPACcis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)O
InChIInChI=1S/C30H25Cl2N3O3/c1-30(2)26(27(30)29(36)37)28-34-24-14-21(38-16-20-10-8-17-5-3-4-6-23(17)33-20)11-12-25(24)35(28)15-18-7-9-19(31)13-22(18)32/h3-14,26-27H,15-16H2,1-2H3,(H,36,37)/t26-,27+/m0/s1
InChIKeyBPVQSSISAYCJHP-RRPNLBNLSA-N
MW546.45 g/mol
LogP7.34
Rot. Bonds7

About cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 90414251) has the molecular formula C30H25Cl2N3O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID90414251
Molecular FormulaC30H25Cl2N3O3
Molecular Weight546.45 g/mol
Exact Mass545.13
IUPAC Namecis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)O
InChIInChI=1S/C30H25Cl2N3O3/c1-30(2)26(27(30)29(36)37)28-34-24-14-21(38-16-20-10-8-17-5-3-4-6-23(17)33-20)11-12-25(24)35(28)15-18-7-9-19(31)13-22(18)32/h3-14,26-27H,15-16H2,1-2H3,(H,36,37)/t26-,27+/m0/s1
InChIKeyBPVQSSISAYCJHP-RRPNLBNLSA-N
XLogP7.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 90414251) is cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BPVQSSISAYCJHP-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3/c1-30(2)26(27(30)29(36)37)28-34-24-14-21(38-16-20-10-8-17-5-3-4-6-23(17)33-20)11-12-25(24)35(28)15-18-7-9-19(31)13-22(18)32/h3-14,26-27H,15-16H2,1-2H3,(H,36,37)/t26-,27+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 546.45 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[1-[(2,4-dichlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90414251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).