(3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

C28H30F2N2O2 — CID 58409255

IUPAC(3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCc1cccc(COC(=O)Cc2ccc3c(c2N(C)C)CCCC3Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C28H30F2N2O2/c1-18-6-4-7-19(14-18)17-34-27(33)15-20-10-12-22-23(28(20)32(2)3)8-5-9-26(22)31-21-11-13-24(29)25(30)16-21/h4,6-7,10-14,16,26,31H,5,8-9,15,17H2,1-3H3
InChIKeySVGVLXAAUPLBJD-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.11
Rot. Bonds7

About (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

(3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (PubChem CID 58409255) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
PubChem CID58409255
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCc1cccc(COC(=O)Cc2ccc3c(c2N(C)C)CCCC3Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C28H30F2N2O2/c1-18-6-4-7-19(14-18)17-34-27(33)15-20-10-12-22-23(28(20)32(2)3)8-5-9-26(22)31-21-11-13-24(29)25(30)16-21/h4,6-7,10-14,16,26,31H,5,8-9,15,17H2,1-3H3
InChIKeySVGVLXAAUPLBJD-UHFFFAOYSA-N
XLogP6.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (CID 58409255) is (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is Cc1cccc(COC(=O)Cc2ccc3c(c2N(C)C)CCCC3Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is SVGVLXAAUPLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-18-6-4-7-19(14-18)17-34-27(33)15-20-10-12-22-23(28(20)32(2)3)8-5-9-26(22)31-21-11-13-24(29)25(30)16-21/h4,6-7,10-14,16,26,31H,5,8-9,15,17H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
(3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 464.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 58409255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).