3-methyl-4-(phenylmethoxymethyl)chromen-2-one

C18H16O3 — CID 11346519

IUPAC3-methyl-4-(phenylmethoxymethyl)chromen-2-one
SMILESCc1c(COCc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C18H16O3/c1-13-16(12-20-11-14-7-3-2-4-8-14)15-9-5-6-10-17(15)21-18(13)19/h2-10H,11-12H2,1H3
InChIKeyNGCOAQFVYOMRBI-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.82
Rot. Bonds4

About 3-methyl-4-(phenylmethoxymethyl)chromen-2-one

3-methyl-4-(phenylmethoxymethyl)chromen-2-one (PubChem CID 11346519) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-methyl-4-(phenylmethoxymethyl)chromen-2-one.

Molecular Properties

Compound Name3-methyl-4-(phenylmethoxymethyl)chromen-2-one
PubChem CID11346519
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3-methyl-4-(phenylmethoxymethyl)chromen-2-one
SMILESCc1c(COCc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C18H16O3/c1-13-16(12-20-11-14-7-3-2-4-8-14)15-9-5-6-10-17(15)21-18(13)19/h2-10H,11-12H2,1H3
InChIKeyNGCOAQFVYOMRBI-UHFFFAOYSA-N
XLogP3.82
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
CID 10810185
3-chloro-4-phenylmethoxychromen-2-one
CID 15532422
3-phenyl-4-phenylmethoxychromen-2-one
CID 70697167
3,4-diethylchromen-2-one
CID 11680028
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
3-acetyl-4-benzylchromen-2-one
CID 100994271
ethane;phenylmethoxymethylbenzene
CID 90943549
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
7-hydroxy-3,4-dimethyl-6-phenylmethoxychromen-2-one
CID 10685346
CID 172712410
CID 172712410
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(phenylmethoxymethyl)chromen-2-one?
The IUPAC name of 3-methyl-4-(phenylmethoxymethyl)chromen-2-one (CID 11346519) is 3-methyl-4-(phenylmethoxymethyl)chromen-2-one.
What is the SMILES notation for 3-methyl-4-(phenylmethoxymethyl)chromen-2-one?
The canonical SMILES for 3-methyl-4-(phenylmethoxymethyl)chromen-2-one is Cc1c(COCc2ccccc2)c2ccccc2oc1=O.
What is the InChIKey of 3-methyl-4-(phenylmethoxymethyl)chromen-2-one?
The InChIKey is NGCOAQFVYOMRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-16(12-20-11-14-7-3-2-4-8-14)15-9-5-6-10-17(15)21-18(13)19/h2-10H,11-12H2,1H3.
What are the key properties of 3-methyl-4-(phenylmethoxymethyl)chromen-2-one?
3-methyl-4-(phenylmethoxymethyl)chromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(phenylmethoxymethyl)chromen-2-one is sourced from PubChem (CID 11346519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).