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

C32H32FNO3 — CID 78161901

IUPACmethyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(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
InChIKeyPPMCWLWMUNUWKY-UHFFFAOYSA-N
MW497.61 g/mol
LogP7.18
Rot. Bonds8

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

methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 78161901) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID78161901
Molecular FormulaC32H32FNO3
Molecular Weight497.61 g/mol
Exact Mass497.24
IUPAC Namemethyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(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
InChIKeyPPMCWLWMUNUWKY-UHFFFAOYSA-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'}

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

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Related Compounds

3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869
3-[2-({[1-(3-Fluorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016874
3-[4-[(2,3-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016978
3-[2-({[3-Methyl-1-(1-naphthyl)butyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017224
3-[2-({[1-(4-Fluoro-3-methylphenyl)-3-methylbutyl]-amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017295
3-[4-[(2,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23017299
EP3 antagonist 5
CID 23017321

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 78161901) is methyl 4-[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-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1ccc(C2CC(CCCNC(C)c3ccc(F)c4ccccc34)Oc3ccccc32)cc1.
What is the InChIKey of methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is PPMCWLWMUNUWKY-UHFFFAOYSA-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.
What are the key properties of methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 4-[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-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 78161901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).