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

C28H21ClN4O3 — CID 129032187

IUPACN-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H21ClN4O3/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/h2-17H,1,18H2,(H,31,34)
InChIKeyUPIKGROORLNPGD-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.53
Rot. Bonds7

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

N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129032187) has the molecular formula C28H21ClN4O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129032187
Molecular FormulaC28H21ClN4O3
Molecular Weight496.95 g/mol
Exact Mass496.13
IUPAC NameN-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H21ClN4O3/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/h2-17H,1,18H2,(H,31,34)
InChIKeyUPIKGROORLNPGD-UHFFFAOYSA-N
XLogP5.53
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.53
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-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129032187) is N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is UPIKGROORLNPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3/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/h2-17H,1,18H2,(H,31,34).
What are the key properties of N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 496.95 g/mol, XLogP of 5.53, 7 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-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129032187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).