4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid

C27H31NO4 — CID 10741453

IUPAC4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid
SMILESCCCCCOc1cccc2c(CC(=O)N(C)CCc3ccccc3)cc(C(=O)O)cc12
InChIInChI=1S/C27H31NO4/c1-3-4-8-16-32-25-13-9-12-23-21(17-22(27(30)31)18-24(23)25)19-26(29)28(2)15-14-20-10-6-5-7-11-20/h5-7,9-13,17-18H,3-4,8,14-16,19H2,1-2H3,(H,30,31)
InChIKeyCZUYXBVQHOWGJJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.35
Rot. Bonds11

About 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid

4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid (PubChem CID 10741453) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid
PubChem CID10741453
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid
SMILESCCCCCOc1cccc2c(CC(=O)N(C)CCc3ccccc3)cc(C(=O)O)cc12
InChIInChI=1S/C27H31NO4/c1-3-4-8-16-32-25-13-9-12-23-21(17-22(27(30)31)18-24(23)25)19-26(29)28(2)15-14-20-10-6-5-7-11-20/h5-7,9-13,17-18H,3-4,8,14-16,19H2,1-2H3,(H,30,31)
InChIKeyCZUYXBVQHOWGJJ-UHFFFAOYSA-N
XLogP5.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid (CID 10741453) is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid is CCCCCOc1cccc2c(CC(=O)N(C)CCc3ccccc3)cc(C(=O)O)cc12.
What is the InChIKey of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid?
The InChIKey is CZUYXBVQHOWGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-4-8-16-32-25-13-9-12-23-21(17-22(27(30)31)18-24(23)25)19-26(29)28(2)15-14-20-10-6-5-7-11-20/h5-7,9-13,17-18H,3-4,8,14-16,19H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid?
4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 10741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).