1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C23H25ClFNO5 — CID 68503432

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(F)cc3Cl)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C23H25ClFNO5/c1-14(2)12-31-23(28)26-9-8-15-10-18(6-7-19(15)21(26)22(27)29-3)30-13-16-4-5-17(25)11-20(16)24/h4-7,10-11,14,21H,8-9,12-13H2,1-3H3
InChIKeyXSMWISSABBWOHS-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.92
Rot. Bonds6

About 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68503432) has the molecular formula C23H25ClFNO5 and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68503432
Molecular FormulaC23H25ClFNO5
Molecular Weight449.91 g/mol
Exact Mass449.14
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(F)cc3Cl)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C23H25ClFNO5/c1-14(2)12-31-23(28)26-9-8-15-10-18(6-7-19(15)21(26)22(27)29-3)30-13-16-4-5-17(25)11-20(16)24/h4-7,10-11,14,21H,8-9,12-13H2,1-3H3
InChIKeyXSMWISSABBWOHS-UHFFFAOYSA-N
XLogP4.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68504076
1-O-methyl 2-O-(2-methylpropyl) 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500018
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502183
1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502366
1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502393
1-O-methyl 2-O-(2-methylpropyl) 6-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500236
1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68501493
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68501080
1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68503071
5-[(2-chloro-4-fluorophenyl)methoxy]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 107683254
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 158369870
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68503432) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3ccc(F)cc3Cl)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is XSMWISSABBWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO5/c1-14(2)12-31-23(28)26-9-8-15-10-18(6-7-19(15)21(26)22(27)29-3)30-13-16-4-5-17(25)11-20(16)24/h4-7,10-11,14,21H,8-9,12-13H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 449.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68503432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).