2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid

C33H28ClF2N5O4 — CID 166114185

IUPAC2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(Cc2ccc(Oc3cccc(COc4ccc(Cl)cc4F)n3)cc2F)nc2c1C=C(C(=O)O)CC2
InChIInChI=1S/C33H28ClF2N5O4/c1-2-40-19-37-16-24(40)17-41-29-12-21(33(42)43)7-10-28(29)39-31(41)13-20-6-9-25(15-26(20)35)45-32-5-3-4-23(38-32)18-44-30-11-8-22(34)14-27(30)36/h3-6,8-9,11-12,14-16,19H,2,7,10,13,17-18H2,1H3,(H,42,43)
InChIKeyMBKXTWJGXFTUOQ-UHFFFAOYSA-N
MW632.07 g/mol
LogP6.85
Rot. Bonds11

About 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid

2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 166114185) has the molecular formula C33H28ClF2N5O4 and a molecular weight of 632.07 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid
PubChem CID166114185
Molecular FormulaC33H28ClF2N5O4
Molecular Weight632.07 g/mol
Exact Mass631.18
IUPAC Name2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(Cc2ccc(Oc3cccc(COc4ccc(Cl)cc4F)n3)cc2F)nc2c1C=C(C(=O)O)CC2
InChIInChI=1S/C33H28ClF2N5O4/c1-2-40-19-37-16-24(40)17-41-29-12-21(33(42)43)7-10-28(29)39-31(41)13-20-6-9-25(15-26(20)35)45-32-5-3-4-23(38-32)18-44-30-11-8-22(34)14-27(30)36/h3-6,8-9,11-12,14-16,19H,2,7,10,13,17-18H2,1H3,(H,42,43)
InChIKeyMBKXTWJGXFTUOQ-UHFFFAOYSA-N
XLogP6.85
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid (CID 166114185) is 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(Cc2ccc(Oc3cccc(COc4ccc(Cl)cc4F)n3)cc2F)nc2c1C=C(C(=O)O)CC2.
What is the InChIKey of 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is MBKXTWJGXFTUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF2N5O4/c1-2-40-19-37-16-24(40)17-41-29-12-21(33(42)43)7-10-28(29)39-31(41)13-20-6-9-25(15-26(20)35)45-32-5-3-4-23(38-32)18-44-30-11-8-22(34)14-27(30)36/h3-6,8-9,11-12,14-16,19H,2,7,10,13,17-18H2,1H3,(H,42,43).
What are the key properties of 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid?
2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 632.07 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-6,7-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).