2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid

C30H33N3O5 — CID 23549306

IUPAC2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
SMILESCOCCC(CC(=O)c1ccc(-c2ccc(Nc3nc4cccc(OC)c4n3C(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C30H33N3O5/c1-19(2)33-28-25(6-5-7-27(28)38-4)32-30(33)31-24-14-12-21(13-15-24)20-8-10-22(11-9-20)26(34)18-23(29(35)36)16-17-37-3/h5-15,19,23H,16-18H2,1-4H3,(H,31,32)(H,35,36)
InChIKeyCUTKTNFDIKVOSE-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.35
Rot. Bonds12

About 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid

2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid (PubChem CID 23549306) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
PubChem CID23549306
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
SMILESCOCCC(CC(=O)c1ccc(-c2ccc(Nc3nc4cccc(OC)c4n3C(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C30H33N3O5/c1-19(2)33-28-25(6-5-7-27(28)38-4)32-30(33)31-24-14-12-21(13-15-24)20-8-10-22(11-9-20)26(34)18-23(29(35)36)16-17-37-3/h5-15,19,23H,16-18H2,1-4H3,(H,31,32)(H,35,36)
InChIKeyCUTKTNFDIKVOSE-UHFFFAOYSA-N
XLogP6.35
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid (CID 23549306) is 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid is COCCC(CC(=O)c1ccc(-c2ccc(Nc3nc4cccc(OC)c4n3C(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
The InChIKey is CUTKTNFDIKVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19(2)33-28-25(6-5-7-27(28)38-4)32-30(33)31-24-14-12-21(13-15-24)20-8-10-22(11-9-20)26(34)18-23(29(35)36)16-17-37-3/h5-15,19,23H,16-18H2,1-4H3,(H,31,32)(H,35,36).
What are the key properties of 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid has a molecular weight of 515.61 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 23549306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).