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

C29H23F2NO4 — CID 54576098

IUPAC3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccccc1F)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H23F2NO4/c30-25-7-3-1-5-20(25)12-14-28(33)32-27(29(34)35)16-19-9-10-22-17-24(13-11-21(22)15-19)36-18-23-6-2-4-8-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b14-12+
InChIKeyRMQATBQWGNSBOS-WYMLVPIESA-N
MW487.50 g/mol
LogP5.52
Rot. Bonds9

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

3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 54576098) has the molecular formula C29H23F2NO4 and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID54576098
Molecular FormulaC29H23F2NO4
Molecular Weight487.50 g/mol
Exact Mass487.16
IUPAC Name3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccccc1F)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H23F2NO4/c30-25-7-3-1-5-20(25)12-14-28(33)32-27(29(34)35)16-19-9-10-22-17-24(13-11-21(22)15-19)36-18-23-6-2-4-8-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b14-12+
InChIKeyRMQATBQWGNSBOS-WYMLVPIESA-N
XLogP5.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.52
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-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid (CID 54576098) is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid is O=C(/C=C/c1ccccc1F)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O.
What is the InChIKey of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is RMQATBQWGNSBOS-WYMLVPIESA-N. The full InChI is InChI=1S/C29H23F2NO4/c30-25-7-3-1-5-20(25)12-14-28(33)32-27(29(34)35)16-19-9-10-22-17-24(13-11-21(22)15-19)36-18-23-6-2-4-8-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b14-12+.
What are the key properties of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 487.50 g/mol, XLogP of 5.52, 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-(2-fluorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 54576098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).