2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid

C32H29N3O4 — CID 19735702

IUPAC2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid
SMILESCCCc1cn2c(C(OC(=O)Nc3ccccc3)c3ccc(-c4ccccc4C(=O)O)cc3)ccc(C)c2n1
InChIInChI=1S/C32H29N3O4/c1-3-9-25-20-35-28(19-14-21(2)30(35)33-25)29(39-32(38)34-24-10-5-4-6-11-24)23-17-15-22(16-18-23)26-12-7-8-13-27(26)31(36)37/h4-8,10-20,29H,3,9H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyYDDCWQLGKRMPEP-UHFFFAOYSA-N
MW519.60 g/mol
LogP7.30
Rot. Bonds8

About 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid

2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid (PubChem CID 19735702) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid
PubChem CID19735702
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid
SMILESCCCc1cn2c(C(OC(=O)Nc3ccccc3)c3ccc(-c4ccccc4C(=O)O)cc3)ccc(C)c2n1
InChIInChI=1S/C32H29N3O4/c1-3-9-25-20-35-28(19-14-21(2)30(35)33-25)29(39-32(38)34-24-10-5-4-6-11-24)23-17-15-22(16-18-23)26-12-7-8-13-27(26)31(36)37/h4-8,10-20,29H,3,9H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyYDDCWQLGKRMPEP-UHFFFAOYSA-N
XLogP7.30
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid (CID 19735702) is 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid is CCCc1cn2c(C(OC(=O)Nc3ccccc3)c3ccc(-c4ccccc4C(=O)O)cc3)ccc(C)c2n1.
What is the InChIKey of 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid?
The InChIKey is YDDCWQLGKRMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-3-9-25-20-35-28(19-14-21(2)30(35)33-25)29(39-32(38)34-24-10-5-4-6-11-24)23-17-15-22(16-18-23)26-12-7-8-13-27(26)31(36)37/h4-8,10-20,29H,3,9H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid?
2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid has a molecular weight of 519.60 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-methyl-2-propylimidazo[1,2-a]pyridin-5-yl)-(phenylcarbamoyloxy)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19735702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).