2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C31H26ClN3O5 — CID 59335707

IUPAC2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C31H26ClN3O5/c32-24-12-8-23(9-13-24)20-40-28-7-4-16-35-18-27(33-29(28)35)30(36)34-26(31(37)38)17-21-10-14-25(15-11-21)39-19-22-5-2-1-3-6-22/h1-16,18,26H,17,19-20H2,(H,34,36)(H,37,38)
InChIKeyUXIGRFNDZSFJRK-UHFFFAOYSA-N
MW556.02 g/mol
LogP5.57
Rot. Bonds11

About 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 59335707) has the molecular formula C31H26ClN3O5 and a molecular weight of 556.02 g/mol. Its IUPAC name is 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID59335707
Molecular FormulaC31H26ClN3O5
Molecular Weight556.02 g/mol
Exact Mass555.16
IUPAC Name2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C31H26ClN3O5/c32-24-12-8-23(9-13-24)20-40-28-7-4-16-35-18-27(33-29(28)35)30(36)34-26(31(37)38)17-21-10-14-25(15-11-21)39-19-22-5-2-1-3-6-22/h1-16,18,26H,17,19-20H2,(H,34,36)(H,37,38)
InChIKeyUXIGRFNDZSFJRK-UHFFFAOYSA-N
XLogP5.57
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 59335707) is 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is UXIGRFNDZSFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O5/c32-24-12-8-23(9-13-24)20-40-28-7-4-16-35-18-27(33-29(28)35)30(36)34-26(31(37)38)17-21-10-14-25(15-11-21)39-19-22-5-2-1-3-6-22/h1-16,18,26H,17,19-20H2,(H,34,36)(H,37,38).
What are the key properties of 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 556.02 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(4-chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 59335707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).