methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate

C32H32FNO3 — CID 71730604

IUPACmethyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](CCCNC(C)c3ccc(F)c4ccccc34)Oc3ccccc32)cc1
InChIInChI=1S/C32H32FNO3/c1-21(25-17-18-30(33)27-10-4-3-9-26(25)27)34-19-7-8-24-20-29(28-11-5-6-12-31(28)37-24)22-13-15-23(16-14-22)32(35)36-2/h3-6,9-18,21,24,29,34H,7-8,19-20H2,1-2H3/t21?,24-,29-/m0/s1
InChIKeyPPMCWLWMUNUWKY-XMQKZOGYSA-N
MW497.61 g/mol
LogP7.18
Rot. Bonds8

About methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate

methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 71730604) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID71730604
Molecular FormulaC32H32FNO3
Molecular Weight497.61 g/mol
Exact Mass497.24
IUPAC Namemethyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](CCCNC(C)c3ccc(F)c4ccccc34)Oc3ccccc32)cc1
InChIInChI=1S/C32H32FNO3/c1-21(25-17-18-30(33)27-10-4-3-9-26(25)27)34-19-7-8-24-20-29(28-11-5-6-12-31(28)37-24)22-13-15-23(16-14-22)32(35)36-2/h3-6,9-18,21,24,29,34H,7-8,19-20H2,1-2H3/t21?,24-,29-/m0/s1
InChIKeyPPMCWLWMUNUWKY-XMQKZOGYSA-N
XLogP7.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 71730604) is methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C[C@H](CCCNC(C)c3ccc(F)c4ccccc34)Oc3ccccc32)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is PPMCWLWMUNUWKY-XMQKZOGYSA-N. The full InChI is InChI=1S/C32H32FNO3/c1-21(25-17-18-30(33)27-10-4-3-9-26(25)27)34-19-7-8-24-20-29(28-11-5-6-12-31(28)37-24)22-13-15-23(16-14-22)32(35)36-2/h3-6,9-18,21,24,29,34H,7-8,19-20H2,1-2H3/t21?,24-,29-/m0/s1.
What are the key properties of methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 497.61 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 71730604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).