(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid

C31H29NO4 — CID 10552703

IUPAC(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C31H29NO4/c1-32(18-17-23-9-4-2-5-10-23)30(33)21-26-19-25(15-16-31(34)35)20-28-27(26)13-8-14-29(28)36-22-24-11-6-3-7-12-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,34,35)/b16-15+
InChIKeyUAWFJOWDWMHFOB-FOCLMDBBSA-N
MW479.58 g/mol
LogP5.76
Rot. Bonds10

About (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid

(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid (PubChem CID 10552703) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid
PubChem CID10552703
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C31H29NO4/c1-32(18-17-23-9-4-2-5-10-23)30(33)21-26-19-25(15-16-31(34)35)20-28-27(26)13-8-14-29(28)36-22-24-11-6-3-7-12-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,34,35)/b16-15+
InChIKeyUAWFJOWDWMHFOB-FOCLMDBBSA-N
XLogP5.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

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CID 44579260
3-[2-({[(1R)-1-(1-Naphthyl)ethyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 46201043
N-[2-(7-{4-[8-(Methoxycarbonylmethyl)naphthalen-2-yloxy]butoxy}naphthalen-1-yl)ethyl]acetamide
CID 46888521
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CID 10741453

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid (CID 10552703) is (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(OCc3ccccc3)cccc12.
What is the InChIKey of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is UAWFJOWDWMHFOB-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H29NO4/c1-32(18-17-23-9-4-2-5-10-23)30(33)21-26-19-25(15-16-31(34)35)20-28-27(26)13-8-14-29(28)36-22-24-11-6-3-7-12-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,34,35)/b16-15+.
What are the key properties of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid?
(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10552703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).