2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone

C22H18ClN3O3 — CID 158200090

IUPAC2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone
SMILESCOc1cc(OC)cc(C(=O)Cc2ccc(Cl)c(-c3nc4ccncc4[nH]3)c2)c1
InChIInChI=1S/C22H18ClN3O3/c1-28-15-9-14(10-16(11-15)29-2)21(27)8-13-3-4-18(23)17(7-13)22-25-19-5-6-24-12-20(19)26-22/h3-7,9-12H,8H2,1-2H3,(H,25,26)
InChIKeySIEIEXHBNYLNGL-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone

2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone (PubChem CID 158200090) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone
PubChem CID158200090
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone
SMILESCOc1cc(OC)cc(C(=O)Cc2ccc(Cl)c(-c3nc4ccncc4[nH]3)c2)c1
InChIInChI=1S/C22H18ClN3O3/c1-28-15-9-14(10-16(11-15)29-2)21(27)8-13-3-4-18(23)17(7-13)22-25-19-5-6-24-12-20(19)26-22/h3-7,9-12H,8H2,1-2H3,(H,25,26)
InChIKeySIEIEXHBNYLNGL-UHFFFAOYSA-N
XLogP4.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone (CID 158200090) is 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone is COc1cc(OC)cc(C(=O)Cc2ccc(Cl)c(-c3nc4ccncc4[nH]3)c2)c1.
What is the InChIKey of 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
The InChIKey is SIEIEXHBNYLNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-28-15-9-14(10-16(11-15)29-2)21(27)8-13-3-4-18(23)17(7-13)22-25-19-5-6-24-12-20(19)26-22/h3-7,9-12H,8H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone has a molecular weight of 407.86 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 158200090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).