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

C32H32FNO3 — CID 78161774

IUPACmethyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(C2CC(CCNC(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
InChIKeyVIMOPFLAZUJGGV-UHFFFAOYSA-N
MW497.61 g/mol
LogP7.10
Rot. Bonds7

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

methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate (PubChem CID 78161774) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
PubChem CID78161774
Molecular FormulaC32H32FNO3
Molecular Weight497.61 g/mol
Exact Mass497.24
IUPAC Namemethyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(C2CC(CCNC(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
InChIKeyVIMOPFLAZUJGGV-UHFFFAOYSA-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-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate 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 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate (CID 78161774) is methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate is COC(=O)c1cc(C2CC(CCNC(C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C.
What is the InChIKey of methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The InChIKey is VIMOPFLAZUJGGV-UHFFFAOYSA-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.
What are the key properties of methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]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-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate is sourced from PubChem (CID 78161774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).