2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione

C29H23Cl2NO3 — CID 19073738

IUPAC2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione
SMILESCC(C(Cc1ccc(Cl)c(Cl)c1)OCc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H23Cl2NO3/c1-18(32-28(33)23-8-4-5-9-24(23)29(32)34)27(16-19-11-13-25(30)26(31)15-19)35-17-20-10-12-21-6-2-3-7-22(21)14-20/h2-15,18,27H,16-17H2,1H3
InChIKeyYGXOADJCUASSNX-UHFFFAOYSA-N
MW504.41 g/mol
LogP6.96
Rot. Bonds7

About 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione

2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione (PubChem CID 19073738) has the molecular formula C29H23Cl2NO3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione
PubChem CID19073738
Molecular FormulaC29H23Cl2NO3
Molecular Weight504.41 g/mol
Exact Mass503.11
IUPAC Name2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione
SMILESCC(C(Cc1ccc(Cl)c(Cl)c1)OCc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H23Cl2NO3/c1-18(32-28(33)23-8-4-5-9-24(23)29(32)34)27(16-19-11-13-25(30)26(31)15-19)35-17-20-10-12-21-6-2-3-7-22(21)14-20/h2-15,18,27H,16-17H2,1H3
InChIKeyYGXOADJCUASSNX-UHFFFAOYSA-N
XLogP6.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione (CID 19073738) is 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione is CC(C(Cc1ccc(Cl)c(Cl)c1)OCc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione?
The InChIKey is YGXOADJCUASSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO3/c1-18(32-28(33)23-8-4-5-9-24(23)29(32)34)27(16-19-11-13-25(30)26(31)15-19)35-17-20-10-12-21-6-2-3-7-22(21)14-20/h2-15,18,27H,16-17H2,1H3.
What are the key properties of 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione?
2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione has a molecular weight of 504.41 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 19073738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).