8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride

C18H18ClNO4 — CID 52995007

IUPAC8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
SMILESCN(C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12.Cl
InChIInChI=1S/C18H17NO4.ClH/c1-19(2)10-14-15(20)9-8-13-17(21)16(11-22-18(13)14)23-12-6-4-3-5-7-12;/h3-9,11,20H,10H2,1-2H3;1H
InChIKeyTWSZFZFDDMFUJE-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.77
Rot. Bonds4

About 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride

8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride (PubChem CID 52995007) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
PubChem CID52995007
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
SMILESCN(C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12.Cl
InChIInChI=1S/C18H17NO4.ClH/c1-19(2)10-14-15(20)9-8-13-17(21)16(11-22-18(13)14)23-12-6-4-3-5-7-12;/h3-9,11,20H,10H2,1-2H3;1H
InChIKeyTWSZFZFDDMFUJE-UHFFFAOYSA-N
XLogP3.77
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride?
The IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride (CID 52995007) is 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride.
What is the SMILES notation for 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride?
The canonical SMILES for 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride is CN(C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12.Cl.
What is the InChIKey of 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride?
The InChIKey is TWSZFZFDDMFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.ClH/c1-19(2)10-14-15(20)9-8-13-17(21)16(11-22-18(13)14)23-12-6-4-3-5-7-12;/h3-9,11,20H,10H2,1-2H3;1H.
What are the key properties of 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride?
8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride has a molecular weight of 347.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride is sourced from PubChem (CID 52995007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).