phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate

C26H24FNO3 — CID 58493260

IUPACphenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
SMILESC=CCN1Cc2c(F)c(C)c(C(=O)Oc3ccccc3)c(OCc3ccccc3)c2C1
InChIInChI=1S/C26H24FNO3/c1-3-14-28-15-21-22(16-28)25(30-17-19-10-6-4-7-11-19)23(18(2)24(21)27)26(29)31-20-12-8-5-9-13-20/h3-13H,1,14-17H2,2H3
InChIKeyCDPFCMAOYVTHNY-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.43
Rot. Bonds7

About phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate

phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 58493260) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
PubChem CID58493260
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Namephenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
SMILESC=CCN1Cc2c(F)c(C)c(C(=O)Oc3ccccc3)c(OCc3ccccc3)c2C1
InChIInChI=1S/C26H24FNO3/c1-3-14-28-15-21-22(16-28)25(30-17-19-10-6-4-7-11-19)23(18(2)24(21)27)26(29)31-20-12-8-5-9-13-20/h3-13H,1,14-17H2,2H3
InChIKeyCDPFCMAOYVTHNY-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235
phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate
CID 58493309

Frequently Asked Questions

What is the IUPAC name of phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate (CID 58493260) is phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate is C=CCN1Cc2c(F)c(C)c(C(=O)Oc3ccccc3)c(OCc3ccccc3)c2C1.
What is the InChIKey of phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is CDPFCMAOYVTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-3-14-28-15-21-22(16-28)25(30-17-19-10-6-4-7-11-19)23(18(2)24(21)27)26(29)31-20-12-8-5-9-13-20/h3-13H,1,14-17H2,2H3.
What are the key properties of phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate?
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 58493260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).