About (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 155071598) has the molecular formula C30H25ClF2O2
and a molecular weight of 490.98 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 155071598 |
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| Molecular Formula | C30H25ClF2O2 |
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| Molecular Weight | 490.98 g/mol |
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| Exact Mass | 490.15 |
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| IUPAC Name | (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | CC/C(=C(\C1=C(F)c2ccccc2C(C)C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl |
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| InChI | InChI=1S/C30H25ClF2O2/c1-3-22(24-14-13-21(32)17-27(24)31)29(20-11-8-19(9-12-20)10-15-28(34)35)26-16-18(2)23-6-4-5-7-25(23)30(26)33/h4-15,17-18H,3,16H2,1-2H3,(H,34,35)/b15-10+,29-22+ |
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| InChIKey | VGRIWNNODVDTPD-UURWWEKVSA-N |
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| XLogP | 8.79 |
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| TPSA | 37.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.98 |
| LogP ≤ 5 | 8.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 155071598) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\C1=C(F)c2ccccc2C(C)C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is VGRIWNNODVDTPD-UURWWEKVSA-N. The full InChI is InChI=1S/C30H25ClF2O2/c1-3-22(24-14-13-21(32)17-27(24)31)29(20-11-8-19(9-12-20)10-15-28(34)35)26-16-18(2)23-6-4-5-7-25(23)30(26)33/h4-15,17-18H,3,16H2,1-2H3,(H,34,35)/b15-10+,29-22+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 490.98 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155071598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).