benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate

C25H21ClFNO3 — CID 118387344

IUPACbenzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCOc1ccc(Cl)cc1C1c2ccc(F)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21ClFNO3/c1-2-12-30-23-11-8-19(26)14-22(23)24-21-10-9-20(27)13-18(21)15-28(24)25(29)31-16-17-6-4-3-5-7-17/h2-11,13-14,24H,1,12,15-16H2
InChIKeyPGNDSRWZGYWXRH-UHFFFAOYSA-N
MW437.90 g/mol
LogP6.29
Rot. Bonds6

About benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate

benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 118387344) has the molecular formula C25H21ClFNO3 and a molecular weight of 437.90 g/mol. Its IUPAC name is benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID118387344
Molecular FormulaC25H21ClFNO3
Molecular Weight437.90 g/mol
Exact Mass437.12
IUPAC Namebenzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCOc1ccc(Cl)cc1C1c2ccc(F)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21ClFNO3/c1-2-12-30-23-11-8-19(26)14-22(23)24-21-10-9-20(27)13-18(21)15-28(24)25(29)31-16-17-6-4-3-5-7-17/h2-11,13-14,24H,1,12,15-16H2
InChIKeyPGNDSRWZGYWXRH-UHFFFAOYSA-N
XLogP6.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 56.29
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

2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654455
2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656224
2-[4-chloro-2-[(1S)-6-fluoro-2-[2-(3-fluorophenyl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387358
2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 66656372
ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate
CID 66654307
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
CID 90022085
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656399

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 118387344) is benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CCOc1ccc(Cl)cc1C1c2ccc(F)cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PGNDSRWZGYWXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO3/c1-2-12-30-23-11-8-19(26)14-22(23)24-21-10-9-20(27)13-18(21)15-28(24)25(29)31-16-17-6-4-3-5-7-17/h2-11,13-14,24H,1,12,15-16H2.
What are the key properties of benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate?
benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 437.90 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 118387344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).