3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid

C30H29NO4 — CID 10719067

IUPAC3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(Oc3ccccc3)cccc12
InChIInChI=1S/C30H29NO4/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-24-19-23(15-16-30(33)34)20-27-26(24)13-8-14-28(27)35-25-11-6-3-7-12-25/h2-14,19-20H,15-18,21H2,1H3,(H,33,34)
InChIKeyOEHVMHYVXINRBJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.89
Rot. Bonds10

About 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid

3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid (PubChem CID 10719067) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid
PubChem CID10719067
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(Oc3ccccc3)cccc12
InChIInChI=1S/C30H29NO4/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-24-19-23(15-16-30(33)34)20-27-26(24)13-8-14-28(27)35-25-11-6-3-7-12-25/h2-14,19-20H,15-18,21H2,1H3,(H,33,34)
InChIKeyOEHVMHYVXINRBJ-UHFFFAOYSA-N
XLogP5.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid (CID 10719067) is 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(Oc3ccccc3)cccc12.
What is the InChIKey of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid?
The InChIKey is OEHVMHYVXINRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-24-19-23(15-16-30(33)34)20-27-26(24)13-8-14-28(27)35-25-11-6-3-7-12-25/h2-14,19-20H,15-18,21H2,1H3,(H,33,34).
What are the key properties of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid?
3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenoxynaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 10719067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).