4-[(3-butylcinnolin-4-yl)methyl]benzoic acid

C20H20N2O2 — CID 18999072

IUPAC4-[(3-butylcinnolin-4-yl)methyl]benzoic acid
SMILESCCCCc1nnc2ccccc2c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O2/c1-2-3-7-19-17(16-6-4-5-8-18(16)21-22-19)13-14-9-11-15(12-10-14)20(23)24/h4-6,8-12H,2-3,7,13H2,1H3,(H,23,24)
InChIKeyRUGJRGKCCUMOPY-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.26
Rot. Bonds6

About 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid

4-[(3-butylcinnolin-4-yl)methyl]benzoic acid (PubChem CID 18999072) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-butylcinnolin-4-yl)methyl]benzoic acid
PubChem CID18999072
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[(3-butylcinnolin-4-yl)methyl]benzoic acid
SMILESCCCCc1nnc2ccccc2c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O2/c1-2-3-7-19-17(16-6-4-5-8-18(16)21-22-19)13-14-9-11-15(12-10-14)20(23)24/h4-6,8-12H,2-3,7,13H2,1H3,(H,23,24)
InChIKeyRUGJRGKCCUMOPY-UHFFFAOYSA-N
XLogP4.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid (CID 18999072) is 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid is CCCCc1nnc2ccccc2c1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid?
The InChIKey is RUGJRGKCCUMOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-7-19-17(16-6-4-5-8-18(16)21-22-19)13-14-9-11-15(12-10-14)20(23)24/h4-6,8-12H,2-3,7,13H2,1H3,(H,23,24).
What are the key properties of 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid?
4-[(3-butylcinnolin-4-yl)methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butylcinnolin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 18999072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).