3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione

C18H17Cl2NO4 — CID 4532912

IUPAC3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(C)C(=O)C2(Cl)C1c1ccc(OC)cc1O
InChIInChI=1S/C18H17Cl2NO4/c1-4-10-7-8-17(19)15(23)21(2)16(24)18(17,20)14(10)12-6-5-11(25-3)9-13(12)22/h4-7,9,14,22H,1,8H2,2-3H3
InChIKeyNULDTNQZJARCHZ-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.95
Rot. Bonds3

About 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione

3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione (PubChem CID 4532912) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
PubChem CID4532912
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Name3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(C)C(=O)C2(Cl)C1c1ccc(OC)cc1O
InChIInChI=1S/C18H17Cl2NO4/c1-4-10-7-8-17(19)15(23)21(2)16(24)18(17,20)14(10)12-6-5-11(25-3)9-13(12)22/h4-7,9,14,22H,1,8H2,2-3H3
InChIKeyNULDTNQZJARCHZ-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 6637084
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 6637060
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4136197
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636987
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
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 3316938
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
CID 4081309
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4126763
(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637511

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione (CID 4532912) is 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(C)C(=O)C2(Cl)C1c1ccc(OC)cc1O.
What is the InChIKey of 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The InChIKey is NULDTNQZJARCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-4-10-7-8-17(19)15(23)21(2)16(24)18(17,20)14(10)12-6-5-11(25-3)9-13(12)22/h4-7,9,14,22H,1,8H2,2-3H3.
What are the key properties of 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione has a molecular weight of 382.24 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4532912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).