4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid

C26H19NO3 — CID 87938064

IUPAC4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid
SMILESC#Cc1c(C(=O)O)nc2c(OCc3ccccc3)cccc2c1Cc1ccccc1
InChIInChI=1S/C26H19NO3/c1-2-20-22(16-18-10-5-3-6-11-18)21-14-9-15-23(24(21)27-25(20)26(28)29)30-17-19-12-7-4-8-13-19/h1,3-15H,16-17H2,(H,28,29)
InChIKeyIVPXJYVJCRPWQL-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.08
Rot. Bonds6

About 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid

4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid (PubChem CID 87938064) has the molecular formula C26H19NO3 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid
PubChem CID87938064
Molecular FormulaC26H19NO3
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Name4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid
SMILESC#Cc1c(C(=O)O)nc2c(OCc3ccccc3)cccc2c1Cc1ccccc1
InChIInChI=1S/C26H19NO3/c1-2-20-22(16-18-10-5-3-6-11-18)21-14-9-15-23(24(21)27-25(20)26(28)29)30-17-19-12-7-4-8-13-19/h1,3-15H,16-17H2,(H,28,29)
InChIKeyIVPXJYVJCRPWQL-UHFFFAOYSA-N
XLogP5.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,8-bis(phenylmethoxy)quinoline-2-carboxamide
CID 71567698
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
3-(4-oxo-8-phenylmethoxy-3H-quinazolin-2-yl)propanoic acid
CID 177042268
4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid
CID 150222270
6-acetamido-3-phenylmethoxypyridine-2-carboxylic acid
CID 15239997
8-phenylmethoxyquinazoline
CID 171373765
3-iodo-7-phenylmethoxy-2H-indazole
CID 46835458
1-[4-(naphthalen-1-yloxymethyl)phenyl]ethanone
CID 134094222
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
3-(naphthalen-1-ylmethoxy)pyridine-2-carboxylic acid
CID 61380024
5-(naphthalen-1-yloxymethyl)pyridine-2-carboxylic acid
CID 118428749
3-phenylmethoxy-N-quinolin-8-ylpyridine-2-carboxamide
CID 69444328

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid?
The IUPAC name of 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid (CID 87938064) is 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid?
The canonical SMILES for 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid is C#Cc1c(C(=O)O)nc2c(OCc3ccccc3)cccc2c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid?
The InChIKey is IVPXJYVJCRPWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3/c1-2-20-22(16-18-10-5-3-6-11-18)21-14-9-15-23(24(21)27-25(20)26(28)29)30-17-19-12-7-4-8-13-19/h1,3-15H,16-17H2,(H,28,29).
What are the key properties of 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid?
4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 87938064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).