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

C30H26FNO5 — CID 54768393

IUPAC3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIInChI=1S/C30H26FNO5/c1-36-25-12-7-20(8-13-25)9-15-29(33)32-28(30(34)35)17-21-6-10-23-18-26(14-11-22(23)16-21)37-19-24-4-2-3-5-27(24)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b15-9+
InChIKeyJKIIACFVWBANDY-OQLLNIDSSA-N
MW499.54 g/mol
LogP5.39
Rot. Bonds10

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

3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 54768393) has the molecular formula C30H26FNO5 and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID54768393
Molecular FormulaC30H26FNO5
Molecular Weight499.54 g/mol
Exact Mass499.18
IUPAC Name3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIInChI=1S/C30H26FNO5/c1-36-25-12-7-20(8-13-25)9-15-29(33)32-28(30(34)35)17-21-6-10-23-18-26(14-11-22(23)16-21)37-19-24-4-2-3-5-27(24)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b15-9+
InChIKeyJKIIACFVWBANDY-OQLLNIDSSA-N
XLogP5.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoic acid
CID 54768351
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54576321
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768353
(2S)-2-[3-(2,4-difluorophenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 86655515
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 70423548
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 54768393) is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1ccc(/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-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JKIIACFVWBANDY-OQLLNIDSSA-N. The full InChI is InChI=1S/C30H26FNO5/c1-36-25-12-7-20(8-13-25)9-15-29(33)32-28(30(34)35)17-21-6-10-23-18-26(14-11-22(23)16-21)37-19-24-4-2-3-5-27(24)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b15-9+.
What are the key properties of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 499.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 54768393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).