3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one

C28H23ClN4O3 — CID 167131509

IUPAC3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H23ClN4O3/c1-2-27(34)31-20-9-6-10-21(15-20)32-24-13-14-30-17-25(24)33(28(32)35)22-11-12-26(23(29)16-22)36-18-19-7-4-3-5-8-19/h2-17,27,31,34H,1,18H2
InChIKeyHRGOLLXKAOASLV-UHFFFAOYSA-N
MW498.97 g/mol
LogP5.33
Rot. Bonds8

About 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one

3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 167131509) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
PubChem CID167131509
Molecular FormulaC28H23ClN4O3
Molecular Weight498.97 g/mol
Exact Mass498.15
IUPAC Name3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H23ClN4O3/c1-2-27(34)31-20-9-6-10-21(15-20)32-24-13-14-30-17-25(24)33(28(32)35)22-11-12-26(23(29)16-22)36-18-19-7-4-3-5-8-19/h2-17,27,31,34H,1,18H2
InChIKeyHRGOLLXKAOASLV-UHFFFAOYSA-N
XLogP5.33
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one (CID 167131509) is 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one is C=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is HRGOLLXKAOASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-2-27(34)31-20-9-6-10-21(15-20)32-24-13-14-30-17-25(24)33(28(32)35)22-11-12-26(23(29)16-22)36-18-19-7-4-3-5-8-19/h2-17,27,31,34H,1,18H2.
What are the key properties of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 498.97 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-phenylmethoxyphenyl)-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 167131509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).