4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one

C22H22O4 — CID 172878954

IUPAC4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one
SMILESCc1ccccc1-c1cc(=O)oc2cc(OC[C@H]3CCCCO3)ccc12
InChIInChI=1S/C22H22O4/c1-15-6-2-3-8-18(15)20-13-22(23)26-21-12-16(9-10-19(20)21)25-14-17-7-4-5-11-24-17/h2-3,6,8-10,12-13,17H,4-5,7,11,14H2,1H3/t17-/m1/s1
InChIKeyDAPQRKFFABUKFI-QGZVFWFLSA-N
MW350.41 g/mol
LogP4.72
Rot. Bonds4

About 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one

4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one (PubChem CID 172878954) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one
PubChem CID172878954
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one
SMILESCc1ccccc1-c1cc(=O)oc2cc(OC[C@H]3CCCCO3)ccc12
InChIInChI=1S/C22H22O4/c1-15-6-2-3-8-18(15)20-13-22(23)26-21-12-16(9-10-19(20)21)25-14-17-7-4-5-11-24-17/h2-3,6,8-10,12-13,17H,4-5,7,11,14H2,1H3/t17-/m1/s1
InChIKeyDAPQRKFFABUKFI-QGZVFWFLSA-N
XLogP4.72
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one;formamide
CID 167499260
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
7-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one
CID 7685139
ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497978
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
(7-ethyl-2-oxochromen-4-yl)methyl 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7994556
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one?
The IUPAC name of 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one (CID 172878954) is 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one is Cc1ccccc1-c1cc(=O)oc2cc(OC[C@H]3CCCCO3)ccc12.
What is the InChIKey of 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one?
The InChIKey is DAPQRKFFABUKFI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22O4/c1-15-6-2-3-8-18(15)20-13-22(23)26-21-12-16(9-10-19(20)21)25-14-17-7-4-5-11-24-17/h2-3,6,8-10,12-13,17H,4-5,7,11,14H2,1H3/t17-/m1/s1.
What are the key properties of 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one?
4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one has a molecular weight of 350.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 172878954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).