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

C31H31NO3 — CID 138714799

IUPACmethyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(C2CC(CN(C)Cc3cccc4ccccc34)Oc3ccccc32)c1
InChIInChI=1S/C31H31NO3/c1-21-15-16-23(31(33)34-3)17-28(21)29-18-25(35-30-14-7-6-13-27(29)30)20-32(2)19-24-11-8-10-22-9-4-5-12-26(22)24/h4-17,25,29H,18-20H2,1-3H3
InChIKeyDTFGSCGLCZZLRI-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.35
Rot. Bonds6

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

methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 138714799) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID138714799
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Namemethyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(C2CC(CN(C)Cc3cccc4ccccc34)Oc3ccccc32)c1
InChIInChI=1S/C31H31NO3/c1-21-15-16-23(31(33)34-3)17-28(21)29-18-25(35-30-14-7-6-13-27(29)30)20-32(2)19-24-11-8-10-22-9-4-5-12-26(22)24/h4-17,25,29H,18-20H2,1-3H3
InChIKeyDTFGSCGLCZZLRI-UHFFFAOYSA-N
XLogP6.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 138714799) is methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1ccc(C)c(C2CC(CN(C)Cc3cccc4ccccc34)Oc3ccccc32)c1.
What is the InChIKey of methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is DTFGSCGLCZZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-21-15-16-23(31(33)34-3)17-28(21)29-18-25(35-30-14-7-6-13-27(29)30)20-32(2)19-24-11-8-10-22-9-4-5-12-26(22)24/h4-17,25,29H,18-20H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 465.59 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 138714799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).