3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid

C26H25NO6 — CID 158615585

IUPAC3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
SMILESCN(C(=O)O)c1ccccc1.COc1ccc(OC)c(-c2c(C)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H16O4.C8H9NO2/c1-11-13-6-4-5-7-16(13)22-18(19)17(11)14-10-12(20-2)8-9-15(14)21-3;1-9(8(10)11)7-5-3-2-4-6-7/h4-10H,1-3H3;2-6H,1H3,(H,10,11)
InChIKeyHXIRIKIRFFDFGB-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.59
Rot. Bonds4

About 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid

3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid (PubChem CID 158615585) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
PubChem CID158615585
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
SMILESCN(C(=O)O)c1ccccc1.COc1ccc(OC)c(-c2c(C)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H16O4.C8H9NO2/c1-11-13-6-4-5-7-16(13)22-18(19)17(11)14-10-12(20-2)8-9-15(14)21-3;1-9(8(10)11)7-5-3-2-4-6-7/h4-10H,1-3H3;2-6H,1H3,(H,10,11)
InChIKeyHXIRIKIRFFDFGB-UHFFFAOYSA-N
XLogP5.59
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.59
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

3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 86589200
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
2,5-dimethoxy-N-methyl-N-phenylbenzamide
CID 16849123
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
4-(2,5-dimethoxyphenyl)-1H-[1]benzofuro[3,2-b]pyridin-2-one
CID 118156079
2-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 110272886
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 24686820
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
7-methoxy-N,N-dimethyl-2-oxo-4-phenylchromene-3-carboxamide
CID 177461075

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid (CID 158615585) is 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid is CN(C(=O)O)c1ccccc1.COc1ccc(OC)c(-c2c(C)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid?
The InChIKey is HXIRIKIRFFDFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.C8H9NO2/c1-11-13-6-4-5-7-16(13)22-18(19)17(11)14-10-12(20-2)8-9-15(14)21-3;1-9(8(10)11)7-5-3-2-4-6-7/h4-10H,1-3H3;2-6H,1H3,(H,10,11).
What are the key properties of 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid?
3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid has a molecular weight of 447.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid is sourced from PubChem (CID 158615585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).