N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C28H21ClN4O3 — CID 129052388

IUPACN-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H21ClN4O3/c1-3-27(34)31-19-7-5-8-20(15-19)32-24-12-13-30-17-25(24)33(28(32)35)21-10-11-26(23(29)16-21)36-22-9-4-6-18(2)14-22/h3-17H,1H2,2H3,(H,31,34)
InChIKeyKTXMSRUWNPQDTC-UHFFFAOYSA-N
MW496.95 g/mol
LogP6.06
Rot. Bonds6

About N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129052388) has the molecular formula C28H21ClN4O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129052388
Molecular FormulaC28H21ClN4O3
Molecular Weight496.95 g/mol
Exact Mass496.13
IUPAC NameN-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H21ClN4O3/c1-3-27(34)31-19-7-5-8-20(15-19)32-24-12-13-30-17-25(24)33(28(32)35)21-10-11-26(23(29)16-21)36-22-9-4-6-18(2)14-22/h3-17H,1H2,2H3,(H,31,34)
InChIKeyKTXMSRUWNPQDTC-UHFFFAOYSA-N
XLogP6.06
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129052388) is N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is KTXMSRUWNPQDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3/c1-3-27(34)31-19-7-5-8-20(15-19)32-24-12-13-30-17-25(24)33(28(32)35)21-10-11-26(23(29)16-21)36-22-9-4-6-18(2)14-22/h3-17H,1H2,2H3,(H,31,34).
What are the key properties of N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 496.95 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129052388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).