methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate

C32H32FNO3 — CID 71730477

IUPACmethyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc([C@H]2C[C@@H](CCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C32H32FNO3/c1-20-12-13-22(18-28(20)32(35)36-3)29-19-23(37-31-11-7-6-10-27(29)31)16-17-34-21(2)24-14-15-30(33)26-9-5-4-8-25(24)26/h4-15,18,21,23,29,34H,16-17,19H2,1-3H3/t21-,23-,29-/m1/s1
InChIKeyVIMOPFLAZUJGGV-OHIRSEEMSA-N
MW497.61 g/mol
LogP7.10
Rot. Bonds7

About methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate

methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate (PubChem CID 71730477) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
PubChem CID71730477
Molecular FormulaC32H32FNO3
Molecular Weight497.61 g/mol
Exact Mass497.24
IUPAC Namemethyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc([C@H]2C[C@@H](CCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C32H32FNO3/c1-20-12-13-22(18-28(20)32(35)36-3)29-19-23(37-31-11-7-6-10-27(29)31)16-17-34-21(2)24-14-15-30(33)26-9-5-4-8-25(24)26/h4-15,18,21,23,29,34H,16-17,19H2,1-3H3/t21-,23-,29-/m1/s1
InChIKeyVIMOPFLAZUJGGV-OHIRSEEMSA-N
XLogP7.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate (CID 71730477) is methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate is COC(=O)c1cc([C@H]2C[C@@H](CCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C.
What is the InChIKey of methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The InChIKey is VIMOPFLAZUJGGV-OHIRSEEMSA-N. The full InChI is InChI=1S/C32H32FNO3/c1-20-12-13-22(18-28(20)32(35)36-3)29-19-23(37-31-11-7-6-10-27(29)31)16-17-34-21(2)24-14-15-30(33)26-9-5-4-8-25(24)26/h4-15,18,21,23,29,34H,16-17,19H2,1-3H3/t21-,23-,29-/m1/s1.
What are the key properties of methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate has a molecular weight of 497.61 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate is sourced from PubChem (CID 71730477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).