(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid

C33H33NO4 — CID 10839343

IUPAC(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cc(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C33H33NO4/c1-3-27(33(36)37)19-26-20-28(22-32(35)34(2)18-17-24-11-6-4-7-12-24)29-15-10-16-31(30(29)21-26)38-23-25-13-8-5-9-14-25/h4-16,19-21H,3,17-18,22-23H2,1-2H3,(H,36,37)/b27-19+
InChIKeyVKIKTVSLOHITCH-ZXVVBBHZSA-N
MW507.63 g/mol
LogP6.54
Rot. Bonds11

About (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid

(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid (PubChem CID 10839343) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid
PubChem CID10839343
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cc(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C33H33NO4/c1-3-27(33(36)37)19-26-20-28(22-32(35)34(2)18-17-24-11-6-4-7-12-24)29-15-10-16-31(30(29)21-26)38-23-25-13-8-5-9-14-25/h4-16,19-21H,3,17-18,22-23H2,1-2H3,(H,36,37)/b27-19+
InChIKeyVKIKTVSLOHITCH-ZXVVBBHZSA-N
XLogP6.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid (CID 10839343) is (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid is CC/C(=C\c1cc(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c2c1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid?
The InChIKey is VKIKTVSLOHITCH-ZXVVBBHZSA-N. The full InChI is InChI=1S/C33H33NO4/c1-3-27(33(36)37)19-26-20-28(22-32(35)34(2)18-17-24-11-6-4-7-12-24)29-15-10-16-31(30(29)21-26)38-23-25-13-8-5-9-14-25/h4-16,19-21H,3,17-18,22-23H2,1-2H3,(H,36,37)/b27-19+.
What are the key properties of (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid?
(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid has a molecular weight of 507.63 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid is sourced from PubChem (CID 10839343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).