2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C18H16ClN3O3 — CID 68874666

IUPAC2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESC=C(OCC)c1ncnc2c1c(-c1ccccc1Cl)cn2CC(=O)O
InChIInChI=1S/C18H16ClN3O3/c1-3-25-11(2)17-16-13(12-6-4-5-7-14(12)19)8-22(9-15(23)24)18(16)21-10-20-17/h4-8,10H,2-3,9H2,1H3,(H,23,24)
InChIKeyHROASOGEZOCTEL-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.84
Rot. Bonds6

About 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 68874666) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID68874666
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESC=C(OCC)c1ncnc2c1c(-c1ccccc1Cl)cn2CC(=O)O
InChIInChI=1S/C18H16ClN3O3/c1-3-25-11(2)17-16-13(12-6-4-5-7-14(12)19)8-22(9-15(23)24)18(16)21-10-20-17/h4-8,10H,2-3,9H2,1H3,(H,23,24)
InChIKeyHROASOGEZOCTEL-UHFFFAOYSA-N
XLogP3.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 68874666) is 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is C=C(OCC)c1ncnc2c1c(-c1ccccc1Cl)cn2CC(=O)O.
What is the InChIKey of 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is HROASOGEZOCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-25-11(2)17-16-13(12-6-4-5-7-14(12)19)8-22(9-15(23)24)18(16)21-10-20-17/h4-8,10H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 357.80 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-4-(1-ethoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 68874666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).