(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid

C23H19F2NO5 — CID 57051086

IUPAC(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#N)(C=C(F)C(=O)O)[C@@]1(Cc1ccc(F)c(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H19F2NO5/c1-21(2)22(13-26,12-17(25)19(27)28)23(21,20(29)30)11-14-8-9-16(24)18(10-14)31-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,27,28)(H,29,30)/t22?,23-/m0/s1
InChIKeyHMYBPFFCHSPARU-WCSIJFPASA-N
MW427.40 g/mol
LogP4.72
Rot. Bonds7

About (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid

(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57051086) has the molecular formula C23H19F2NO5 and a molecular weight of 427.40 g/mol. Its IUPAC name is (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid
PubChem CID57051086
Molecular FormulaC23H19F2NO5
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#N)(C=C(F)C(=O)O)[C@@]1(Cc1ccc(F)c(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H19F2NO5/c1-21(2)22(13-26,12-17(25)19(27)28)23(21,20(29)30)11-14-8-9-16(24)18(10-14)31-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,27,28)(H,29,30)/t22?,23-/m0/s1
InChIKeyHMYBPFFCHSPARU-WCSIJFPASA-N
XLogP4.72
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.72
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

2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 131698687
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
cis-(1R,3S)-3-(2-carboxy-2-fluoroethenyl)-1-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70467135
3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57239920
1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile
CID 158388349
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
1-fluoro-2-phenoxy-4-prop-2-enylbenzene
CID 11075159
1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56999084
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
1-fluoro-4-[(Z)-2-fluoro-3-[1-(4-fluorophenyl)cyclopropyl]prop-2-enyl]-2-phenoxybenzene
CID 100977614
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid (CID 57051086) is (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C#N)(C=C(F)C(=O)O)[C@@]1(Cc1ccc(F)c(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HMYBPFFCHSPARU-WCSIJFPASA-N. The full InChI is InChI=1S/C23H19F2NO5/c1-21(2)22(13-26,12-17(25)19(27)28)23(21,20(29)30)11-14-8-9-16(24)18(10-14)31-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,27,28)(H,29,30)/t22?,23-/m0/s1.
What are the key properties of (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid?
(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 427.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57051086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).