(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C20H20N2O3 — CID 39195945

IUPAC(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCc1ccn2c(/C=C/C(=O)O)c(-c3ccc(OC(C)C)cc3)nc2c1
InChIInChI=1S/C20H20N2O3/c1-13(2)25-16-6-4-15(5-7-16)20-17(8-9-19(23)24)22-11-10-14(3)12-18(22)21-20/h4-13H,1-3H3,(H,23,24)/b9-8+
InChIKeyBKLAORMYHXFDTB-CMDGGOBGSA-N
MW336.39 g/mol
LogP4.19
Rot. Bonds5

About (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 39195945) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID39195945
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCc1ccn2c(/C=C/C(=O)O)c(-c3ccc(OC(C)C)cc3)nc2c1
InChIInChI=1S/C20H20N2O3/c1-13(2)25-16-6-4-15(5-7-16)20-17(8-9-19(23)24)22-11-10-14(3)12-18(22)21-20/h4-13H,1-3H3,(H,23,24)/b9-8+
InChIKeyBKLAORMYHXFDTB-CMDGGOBGSA-N
XLogP4.19
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[7-methyl-2-(4-propoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195944
3-(1-chloroethyl)-7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 82029854
(E)-3-[2-(4-bromophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7015432
(E)-3-[2-(3,4-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023668
(E)-3-[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195818
(E)-3-[2-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023667
(E)-3-[2-(4-propoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195836
(E)-3-[7-methyl-2-[(3-methylphenyl)methyl]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 94964072
(E)-3-[6-methyl-3-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196278
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195829
(2S)-2-chloro-N-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]propanamide
CID 93016859

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 39195945) is (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is Cc1ccn2c(/C=C/C(=O)O)c(-c3ccc(OC(C)C)cc3)nc2c1.
What is the InChIKey of (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is BKLAORMYHXFDTB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(2)25-16-6-4-15(5-7-16)20-17(8-9-19(23)24)22-11-10-14(3)12-18(22)21-20/h4-13H,1-3H3,(H,23,24)/b9-8+.
What are the key properties of (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 39195945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).