1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid

C25H22O4 — CID 156788946

IUPAC1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid
SMILESCCC(CC)OC(=O)c1c(C(=O)O)cc(C#Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H22O4/c1-3-19(4-2)29-25(28)23-21-13-9-8-12-20(21)18(16-22(23)24(26)27)15-14-17-10-6-5-7-11-17/h5-13,16,19H,3-4H2,1-2H3,(H,26,27)
InChIKeyXMVVCWBSXYOCEE-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.28
Rot. Bonds5

About 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid

1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid (PubChem CID 156788946) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid
PubChem CID156788946
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid
SMILESCCC(CC)OC(=O)c1c(C(=O)O)cc(C#Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H22O4/c1-3-19(4-2)29-25(28)23-21-13-9-8-12-20(21)18(16-22(23)24(26)27)15-14-17-10-6-5-7-11-17/h5-13,16,19H,3-4H2,1-2H3,(H,26,27)
InChIKeyXMVVCWBSXYOCEE-UHFFFAOYSA-N
XLogP5.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid?
The IUPAC name of 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid (CID 156788946) is 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid is CCC(CC)OC(=O)c1c(C(=O)O)cc(C#Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid?
The InChIKey is XMVVCWBSXYOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-3-19(4-2)29-25(28)23-21-13-9-8-12-20(21)18(16-22(23)24(26)27)15-14-17-10-6-5-7-11-17/h5-13,16,19H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid?
1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 156788946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).