2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H30ClN3O3 — CID 75282500

IUPAC2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1c(-c2nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)nc2ccccc21
InChIInChI=1S/C28H30ClN3O3/c1-7-32-21-11-9-8-10-20(21)31-26(32)24-16(2)22(18-12-14-19(29)15-13-18)23(17(3)30-24)25(27(33)34)35-28(4,5)6/h8-15,25H,7H2,1-6H3,(H,33,34)
InChIKeyLPYQDBWOYLBBFD-UHFFFAOYSA-N
MW492.02 g/mol
LogP7.00
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 75282500) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID75282500
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1c(-c2nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)nc2ccccc21
InChIInChI=1S/C28H30ClN3O3/c1-7-32-21-11-9-8-10-20(21)31-26(32)24-16(2)22(18-12-14-19(29)15-13-18)23(17(3)30-24)25(27(33)34)35-28(4,5)6/h8-15,25H,7H2,1-6H3,(H,33,34)
InChIKeyLPYQDBWOYLBBFD-UHFFFAOYSA-N
XLogP7.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 75282500) is 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCn1c(-c2nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)nc2ccccc21.
What is the InChIKey of 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LPYQDBWOYLBBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-7-32-21-11-9-8-10-20(21)31-26(32)24-16(2)22(18-12-14-19(29)15-13-18)23(17(3)30-24)25(27(33)34)35-28(4,5)6/h8-15,25H,7H2,1-6H3,(H,33,34).
What are the key properties of 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 492.02 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 75282500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).