1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H21Br2FO3 — CID 89179635

IUPAC1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2F)c1
InChIInChI=1S/C23H21Br2FO3/c1-4-18(29-22(27)21-16(13-20(24)25)23(21,2)3)14-8-7-9-15(12-14)28-19-11-6-5-10-17(19)26/h4-13,16,18,21H,1H2,2-3H3
InChIKeyQFBBIQOVEYUQBC-UHFFFAOYSA-N
MW524.22 g/mol
LogP7.29
Rot. Bonds7

About 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179635) has the molecular formula C23H21Br2FO3 and a molecular weight of 524.22 g/mol. Its IUPAC name is 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89179635
Molecular FormulaC23H21Br2FO3
Molecular Weight524.22 g/mol
Exact Mass521.98
IUPAC Name1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2F)c1
InChIInChI=1S/C23H21Br2FO3/c1-4-18(29-22(27)21-16(13-20(24)25)23(21,2)3)14-8-7-9-15(12-14)28-19-11-6-5-10-17(19)26/h4-13,16,18,21H,1H2,2-3H3
InChIKeyQFBBIQOVEYUQBC-UHFFFAOYSA-N
XLogP7.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.22
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[cyano-[3-(2-fluorophenoxy)phenyl]methyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123898036
1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12783376
1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12855373
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179630
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142354
cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54340914
trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87946178
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
trans-[cyano-(4-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 6432598
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89179635) is 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2F)c1.
What is the InChIKey of 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QFBBIQOVEYUQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2FO3/c1-4-18(29-22(27)21-16(13-20(24)25)23(21,2)3)14-8-7-9-15(12-14)28-19-11-6-5-10-17(19)26/h4-13,16,18,21H,1H2,2-3H3.
What are the key properties of 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 524.22 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).