2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione

C18H14ClNO3 — CID 173405990

IUPAC2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
SMILESCOc1ccccc1C(Cl)=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14ClNO3/c1-23-16-9-5-4-8-14(16)15(19)10-11-20-17(21)12-6-2-3-7-13(12)18(20)22/h2-10H,11H2,1H3
InChIKeyNOFDNGJXTSWMMN-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.57
Rot. Bonds4

About 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione

2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 173405990) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
PubChem CID173405990
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
SMILESCOc1ccccc1C(Cl)=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14ClNO3/c1-23-16-9-5-4-8-14(16)15(19)10-11-20-17(21)12-6-2-3-7-13(12)18(20)22/h2-10H,11H2,1H3
InChIKeyNOFDNGJXTSWMMN-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dioxoisoindol-2-yl)-2-methoxy-N-methylbenzamide
CID 168908077
2-[3-(2-phenylphenyl)but-2-enyl]isoindole-1,3-dione
CID 70596495
3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
CID 74864079
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951282
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
1-[(E)-1-chloro-2-nitroethenyl]-2-methoxybenzene
CID 154718283
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-2-methoxybenzamide
CID 142452689
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione (CID 173405990) is 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione is COc1ccccc1C(Cl)=CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is NOFDNGJXTSWMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-23-16-9-5-4-8-14(16)15(19)10-11-20-17(21)12-6-2-3-7-13(12)18(20)22/h2-10H,11H2,1H3.
What are the key properties of 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 327.77 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 173405990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).