2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate

C26H23ClF3NO5 — CID 158769874

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate
SMILESCOC(=O)c1cccc(OC)c1C.COc1cccc2c1CN(c1ccc(C(F)(F)F)cc1Cl)C2=O
InChIInChI=1S/C16H11ClF3NO2.C10H12O3/c1-23-14-4-2-3-10-11(14)8-21(15(10)22)13-6-5-9(7-12(13)17)16(18,19)20;1-7-8(10(11)13-3)5-4-6-9(7)12-2/h2-7H,8H2,1H3;4-6H,1-3H3
InChIKeyIPSOKWURWYUXPL-UHFFFAOYSA-N
MW521.92 g/mol
LogP6.32
Rot. Bonds4

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate

2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate (PubChem CID 158769874) has the molecular formula C26H23ClF3NO5 and a molecular weight of 521.92 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate
PubChem CID158769874
Molecular FormulaC26H23ClF3NO5
Molecular Weight521.92 g/mol
Exact Mass521.12
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate
SMILESCOC(=O)c1cccc(OC)c1C.COc1cccc2c1CN(c1ccc(C(F)(F)F)cc1Cl)C2=O
InChIInChI=1S/C16H11ClF3NO2.C10H12O3/c1-23-14-4-2-3-10-11(14)8-21(15(10)22)13-6-5-9(7-12(13)17)16(18,19)20;1-7-8(10(11)13-3)5-4-6-9(7)12-2/h2-7H,8H2,1H3;4-6H,1-3H3
InChIKeyIPSOKWURWYUXPL-UHFFFAOYSA-N
XLogP6.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.92
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate (CID 158769874) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate is COC(=O)c1cccc(OC)c1C.COc1cccc2c1CN(c1ccc(C(F)(F)F)cc1Cl)C2=O.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate?
The InChIKey is IPSOKWURWYUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2.C10H12O3/c1-23-14-4-2-3-10-11(14)8-21(15(10)22)13-6-5-9(7-12(13)17)16(18,19)20;1-7-8(10(11)13-3)5-4-6-9(7)12-2/h2-7H,8H2,1H3;4-6H,1-3H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate?
2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate has a molecular weight of 521.92 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate is sourced from PubChem (CID 158769874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).