3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid

C30H26FNO4 — CID 54768395

IUPAC3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIInChI=1S/C30H26FNO4/c1-20-6-8-21(9-7-20)11-15-29(33)32-28(30(34)35)17-22-10-12-24-18-26(14-13-23(24)16-22)36-19-25-4-2-3-5-27(25)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b15-11+
InChIKeyCTHXWTWENWSISP-RVDMUPIBSA-N
MW483.54 g/mol
LogP5.69
Rot. Bonds9

About 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid

3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 54768395) has the molecular formula C30H26FNO4 and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID54768395
Molecular FormulaC30H26FNO4
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIInChI=1S/C30H26FNO4/c1-20-6-8-21(9-7-20)11-15-29(33)32-28(30(34)35)17-22-10-12-24-18-26(14-13-23(24)16-22)36-19-25-4-2-3-5-27(25)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b15-11+
InChIKeyCTHXWTWENWSISP-RVDMUPIBSA-N
XLogP5.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
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 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 54768395) is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is Cc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1.
What is the InChIKey of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is CTHXWTWENWSISP-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H26FNO4/c1-20-6-8-21(9-7-20)11-15-29(33)32-28(30(34)35)17-22-10-12-24-18-26(14-13-23(24)16-22)36-19-25-4-2-3-5-27(25)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b15-11+.
What are the key properties of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 483.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 54768395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).