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

C29H23ClFNO4 — CID 54768352

IUPAC2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(/C=C/c1cccc(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H23ClFNO4/c30-24-6-3-4-19(15-24)9-13-28(33)32-27(29(34)35)16-20-8-10-22-17-25(12-11-21(22)14-20)36-18-23-5-1-2-7-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b13-9+
InChIKeyZEYATNRWXGLTLA-UKTHLTGXSA-N
MW503.96 g/mol
LogP6.04
Rot. Bonds9

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

2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid (PubChem CID 54768352) has the molecular formula C29H23ClFNO4 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
PubChem CID54768352
Molecular FormulaC29H23ClFNO4
Molecular Weight503.96 g/mol
Exact Mass503.13
IUPAC Name2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(/C=C/c1cccc(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H23ClFNO4/c30-24-6-3-4-19(15-24)9-13-28(33)32-27(29(34)35)16-20-8-10-22-17-25(12-11-21(22)14-20)36-18-23-5-1-2-7-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b13-9+
InChIKeyZEYATNRWXGLTLA-UKTHLTGXSA-N
XLogP6.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 56.04
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 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid (CID 54768352) is 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid is O=C(/C=C/c1cccc(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is ZEYATNRWXGLTLA-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H23ClFNO4/c30-24-6-3-4-19(15-24)9-13-28(33)32-27(29(34)35)16-20-8-10-22-17-25(12-11-21(22)14-20)36-18-23-5-1-2-7-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b13-9+.
What are the key properties of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 503.96 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 54768352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).