4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one

C26H26ClN3O3 — CID 121386224

IUPAC4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one
SMILESCn1c([C@@H]2C[C@@H]2C(C)(C)O)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIInChI=1S/C26H26ClN3O3/c1-26(2,32)21-14-20(21)25-28-22-9-8-18(12-23(22)29(25)3)30-11-10-19(13-24(30)31)33-15-16-4-6-17(27)7-5-16/h4-13,20-21,32H,14-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyPTIIUEONNPSLTE-RTWAWAEBSA-N
MW463.97 g/mol
LogP4.83
Rot. Bonds6

About 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one

4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one (PubChem CID 121386224) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one
PubChem CID121386224
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one
SMILESCn1c([C@@H]2C[C@@H]2C(C)(C)O)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIInChI=1S/C26H26ClN3O3/c1-26(2,32)21-14-20(21)25-28-22-9-8-18(12-23(22)29(25)3)30-11-10-19(13-24(30)31)33-15-16-4-6-17(27)7-5-16/h4-13,20-21,32H,14-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyPTIIUEONNPSLTE-RTWAWAEBSA-N
XLogP4.83
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one (CID 121386224) is 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one is Cn1c([C@@H]2C[C@@H]2C(C)(C)O)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one?
The InChIKey is PTIIUEONNPSLTE-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-26(2,32)21-14-20(21)25-28-22-9-8-18(12-23(22)29(25)3)30-11-10-19(13-24(30)31)33-15-16-4-6-17(27)7-5-16/h4-13,20-21,32H,14-15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one?
4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one has a molecular weight of 463.97 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-1-[2-[(1R,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-3-methylbenzimidazol-5-yl]pyridin-2-one is sourced from PubChem (CID 121386224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).