4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid

C18H19NO4 — CID 122033688

IUPAC4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid
SMILESCOC1CCOc2c(NCc3ccc(C(=O)O)cc3)cccc21
InChIInChI=1S/C18H19NO4/c1-22-16-9-10-23-17-14(16)3-2-4-15(17)19-11-12-5-7-13(8-6-12)18(20)21/h2-8,16,19H,9-11H2,1H3,(H,20,21)
InChIKeyWAGCPHLPVXNCKJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.47
Rot. Bonds5

About 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid

4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid (PubChem CID 122033688) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid
PubChem CID122033688
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid
SMILESCOC1CCOc2c(NCc3ccc(C(=O)O)cc3)cccc21
InChIInChI=1S/C18H19NO4/c1-22-16-9-10-23-17-14(16)3-2-4-15(17)19-11-12-5-7-13(8-6-12)18(20)21/h2-8,16,19H,9-11H2,1H3,(H,20,21)
InChIKeyWAGCPHLPVXNCKJ-UHFFFAOYSA-N
XLogP3.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid (CID 122033688) is 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid is COC1CCOc2c(NCc3ccc(C(=O)O)cc3)cccc21.
What is the InChIKey of 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid?
The InChIKey is WAGCPHLPVXNCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-16-9-10-23-17-14(16)3-2-4-15(17)19-11-12-5-7-13(8-6-12)18(20)21/h2-8,16,19H,9-11H2,1H3,(H,20,21).
What are the key properties of 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid?
4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxy-3,4-dihydro-2H-chromen-8-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).