1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol

C23H23NO4 — CID 22161845

IUPAC1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNCC1OC(COc2ccccc2-c2ccccc2)Cc2c1ccc(O)c2O
InChIInChI=1S/C23H23NO4/c24-13-22-18-10-11-20(25)23(26)19(18)12-16(28-22)14-27-21-9-5-4-8-17(21)15-6-2-1-3-7-15/h1-11,16,22,25-26H,12-14,24H2
InChIKeyOVTXPIBZYCLHMO-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.78
Rot. Bonds5

About 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol

1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 22161845) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID22161845
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNCC1OC(COc2ccccc2-c2ccccc2)Cc2c1ccc(O)c2O
InChIInChI=1S/C23H23NO4/c24-13-22-18-10-11-20(25)23(26)19(18)12-16(28-22)14-27-21-9-5-4-8-17(21)15-6-2-1-3-7-15/h1-11,16,22,25-26H,12-14,24H2
InChIKeyOVTXPIBZYCLHMO-UHFFFAOYSA-N
XLogP3.78
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol (CID 22161845) is 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol is NCC1OC(COc2ccccc2-c2ccccc2)Cc2c1ccc(O)c2O.
What is the InChIKey of 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is OVTXPIBZYCLHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c24-13-22-18-10-11-20(25)23(26)19(18)12-16(28-22)14-27-21-9-5-4-8-17(21)15-6-2-1-3-7-15/h1-11,16,22,25-26H,12-14,24H2.
What are the key properties of 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 377.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 22161845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).