3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione

C26H14Cl2F5NO3 — CID 4141625

IUPAC3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C26H14Cl2F5NO3/c1-2-11-9-10-25(27)23(36)34(22-20(32)18(30)17(29)19(31)21(22)33)24(37)26(25,28)16(11)14-7-8-15(35)13-6-4-3-5-12(13)14/h2-9,16,35H,1,10H2
InChIKeyXAOVSSGPGWQPDC-UHFFFAOYSA-N
MW554.30 g/mol
LogP6.37
Rot. Bonds3

About 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione

3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 4141625) has the molecular formula C26H14Cl2F5NO3 and a molecular weight of 554.30 g/mol. Its IUPAC name is 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID4141625
Molecular FormulaC26H14Cl2F5NO3
Molecular Weight554.30 g/mol
Exact Mass553.03
IUPAC Name3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C26H14Cl2F5NO3/c1-2-11-9-10-25(27)23(36)34(22-20(32)18(30)17(29)19(31)21(22)33)24(37)26(25,28)16(11)14-7-8-15(35)13-6-4-3-5-12(13)14/h2-9,16,35H,1,10H2
InChIKeyXAOVSSGPGWQPDC-UHFFFAOYSA-N
XLogP6.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.30
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3a,7a-dichloro-4-(2-chloro-4-hydroxyphenyl)-5-ethenyl-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 5069773
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637058
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
CID 4081309
3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4114064
2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione
CID 5056573
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637146
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636987
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 6637033
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6647951

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione (CID 4141625) is 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12.
What is the InChIKey of 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is XAOVSSGPGWQPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl2F5NO3/c1-2-11-9-10-25(27)23(36)34(22-20(32)18(30)17(29)19(31)21(22)33)24(37)26(25,28)16(11)14-7-8-15(35)13-6-4-3-5-12(13)14/h2-9,16,35H,1,10H2.
What are the key properties of 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 554.30 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4141625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).