phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate

C26H26FNO4 — CID 129054023

IUPACphenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
SMILESCOCCN1Cc2c(F)c(C)c(C(=O)Oc3ccccc3)c(OCc3ccccc3)c2C1
InChIInChI=1S/C26H26FNO4/c1-18-23(26(29)32-20-11-7-4-8-12-20)25(31-17-19-9-5-3-6-10-19)22-16-28(13-14-30-2)15-21(22)24(18)27/h3-12H,13-17H2,1-2H3
InChIKeyWDUKETHUOHNMIV-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.89
Rot. Bonds8

About phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate

phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate (PubChem CID 129054023) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
PubChem CID129054023
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Namephenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
SMILESCOCCN1Cc2c(F)c(C)c(C(=O)Oc3ccccc3)c(OCc3ccccc3)c2C1
InChIInChI=1S/C26H26FNO4/c1-18-23(26(29)32-20-11-7-4-8-12-20)25(31-17-19-9-5-3-6-10-19)22-16-28(13-14-30-2)15-21(22)24(18)27/h3-12H,13-17H2,1-2H3
InChIKeyWDUKETHUOHNMIV-UHFFFAOYSA-N
XLogP4.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
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 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777

Frequently Asked Questions

What is the IUPAC name of phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate (CID 129054023) is phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate is COCCN1Cc2c(F)c(C)c(C(=O)Oc3ccccc3)c(OCc3ccccc3)c2C1.
What is the InChIKey of phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is WDUKETHUOHNMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-18-23(26(29)32-20-11-7-4-8-12-20)25(31-17-19-9-5-3-6-10-19)22-16-28(13-14-30-2)15-21(22)24(18)27/h3-12H,13-17H2,1-2H3.
What are the key properties of phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 129054023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).