N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide

C20H18ClFN2O3 — CID 4820594

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClFN2O3/c1-23(12-15-16(21)8-4-9-17(15)22)18(25)10-5-11-24-19(26)13-6-2-3-7-14(13)20(24)27/h2-4,6-9H,5,10-12H2,1H3
InChIKeyXMGCHXMSPNDDIH-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.51
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide

N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (PubChem CID 4820594) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
PubChem CID4820594
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClFN2O3/c1-23(12-15-16(21)8-4-9-17(15)22)18(25)10-5-11-24-19(26)13-6-2-3-7-14(13)20(24)27/h2-4,6-9H,5,10-12H2,1H3
InChIKeyXMGCHXMSPNDDIH-UHFFFAOYSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.51
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 N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (CID 4820594) is N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is CN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The InChIKey is XMGCHXMSPNDDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-23(12-15-16(21)8-4-9-17(15)22)18(25)10-5-11-24-19(26)13-6-2-3-7-14(13)20(24)27/h2-4,6-9H,5,10-12H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide has a molecular weight of 388.83 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is sourced from PubChem (CID 4820594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).