methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate

C29H26FNO3 — CID 138715170

IUPACmethyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(CNCc3cccc4ccccc34)Oc3ccccc32)c(F)c1
InChIInChI=1S/C29H26FNO3/c1-33-29(32)20-13-14-24(27(30)15-20)26-16-22(34-28-12-5-4-11-25(26)28)18-31-17-21-9-6-8-19-7-2-3-10-23(19)21/h2-15,22,26,31H,16-18H2,1H3
InChIKeyPMOWGIVJWAYASS-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.84
Rot. Bonds6

About methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate

methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 138715170) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID138715170
Molecular FormulaC29H26FNO3
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Namemethyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(CNCc3cccc4ccccc34)Oc3ccccc32)c(F)c1
InChIInChI=1S/C29H26FNO3/c1-33-29(32)20-13-14-24(27(30)15-20)26-16-22(34-28-12-5-4-11-25(26)28)18-31-17-21-9-6-8-19-7-2-3-10-23(19)21/h2-15,22,26,31H,16-18H2,1H3
InChIKeyPMOWGIVJWAYASS-UHFFFAOYSA-N
XLogP5.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 138714799
methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 138714621
2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 138714636
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 147068439
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
CID 126683698
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 138715170) is methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1ccc(C2CC(CNCc3cccc4ccccc34)Oc3ccccc32)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is PMOWGIVJWAYASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-33-29(32)20-13-14-24(27(30)15-20)26-16-22(34-28-12-5-4-11-25(26)28)18-31-17-21-9-6-8-19-7-2-3-10-23(19)21/h2-15,22,26,31H,16-18H2,1H3.
What are the key properties of methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 455.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 138715170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).