3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

C26H23ClN4O4 — CID 129031912

IUPAC3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc(OC)cc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O4/c1-3-25(32)29-13-11-18(16-29)31-22-10-12-28-15-23(22)30(26(31)33)17-4-9-24(21(27)14-17)35-20-7-5-19(34-2)6-8-20/h3-10,12,14-15,18H,1,11,13,16H2,2H3
InChIKeyQXKKHJMDLCHYER-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.60
Rot. Bonds6

About 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129031912) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129031912
Molecular FormulaC26H23ClN4O4
Molecular Weight490.95 g/mol
Exact Mass490.14
IUPAC Name3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc(OC)cc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O4/c1-3-25(32)29-13-11-18(16-29)31-22-10-12-28-15-23(22)30(26(31)33)17-4-9-24(21(27)14-17)35-20-7-5-19(34-2)6-8-20/h3-10,12,14-15,18H,1,11,13,16H2,2H3
InChIKeyQXKKHJMDLCHYER-UHFFFAOYSA-N
XLogP4.60
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129031912) is 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc(OC)cc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is QXKKHJMDLCHYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c1-3-25(32)29-13-11-18(16-29)31-22-10-12-28-15-23(22)30(26(31)33)17-4-9-24(21(27)14-17)35-20-7-5-19(34-2)6-8-20/h3-10,12,14-15,18H,1,11,13,16H2,2H3.
What are the key properties of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 490.95 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).