3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one

C21H19NO4 — CID 101159004

IUPAC3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one
SMILESCc1ccc(OCc2c(CO)c3c(=O)oc4ccccc4c3n2C)cc1
InChIInChI=1S/C21H19NO4/c1-13-7-9-14(10-8-13)25-12-17-16(11-23)19-20(22(17)2)15-5-3-4-6-18(15)26-21(19)24/h3-10,23H,11-12H2,1-2H3
InChIKeyXPWJZHQBNNLAAG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.66
Rot. Bonds4

About 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one

3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one (PubChem CID 101159004) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one
PubChem CID101159004
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one
SMILESCc1ccc(OCc2c(CO)c3c(=O)oc4ccccc4c3n2C)cc1
InChIInChI=1S/C21H19NO4/c1-13-7-9-14(10-8-13)25-12-17-16(11-23)19-20(22(17)2)15-5-3-4-6-18(15)26-21(19)24/h3-10,23H,11-12H2,1-2H3
InChIKeyXPWJZHQBNNLAAG-UHFFFAOYSA-N
XLogP3.66
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-methylchromeno[4,3-b]pyrrol-4-one
CID 164681987
1-(4-methylphenyl)-3-propylchromeno[3,4-d]pyrazol-4-one
CID 139225175
1-methyl-4-oxo-N-propan-2-ylchromeno[4,3-b]pyrrole-2-carboxamide
CID 53004565
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
2-(4-methylphenoxy)ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550802
1,2-dimethylchromeno[3,4-d]imidazol-4-one
CID 773639
1-[(3,5-dimethylphenoxy)methyl]-2,5-dimethylfuro[2,3-c]quinolin-4-one
CID 102585977
3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077147
3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
CID 146674933
(E)-3-dibenzofuran-2-yl-2-[(4-methylphenoxy)methyl]prop-2-enoic acid
CID 71530111
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
2,5-dimethylchromeno[3,2-c]quinoline-6,7-dione
CID 12511621

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one?
The IUPAC name of 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one (CID 101159004) is 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one?
The canonical SMILES for 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one is Cc1ccc(OCc2c(CO)c3c(=O)oc4ccccc4c3n2C)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one?
The InChIKey is XPWJZHQBNNLAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-7-9-14(10-8-13)25-12-17-16(11-23)19-20(22(17)2)15-5-3-4-6-18(15)26-21(19)24/h3-10,23H,11-12H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one?
3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one has a molecular weight of 349.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methyl-2-[(4-methylphenoxy)methyl]chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 101159004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).