3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one

C17H14O5 — CID 22402268

IUPAC3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
SMILESCOc1ccc2c(OCc3ccccc3)c(O)c(=O)oc2c1
InChIInChI=1S/C17H14O5/c1-20-12-7-8-13-14(9-12)22-17(19)15(18)16(13)21-10-11-5-3-2-4-6-11/h2-9,18H,10H2,1H3
InChIKeyVMBWGUCUWIUUSC-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.09
Rot. Bonds4

About 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one

3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one (PubChem CID 22402268) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
PubChem CID22402268
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
SMILESCOc1ccc2c(OCc3ccccc3)c(O)c(=O)oc2c1
InChIInChI=1S/C17H14O5/c1-20-12-7-8-13-14(9-12)22-17(19)15(18)16(13)21-10-11-5-3-2-4-6-11/h2-9,18H,10H2,1H3
InChIKeyVMBWGUCUWIUUSC-UHFFFAOYSA-N
XLogP3.09
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.09
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-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567
7-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
CID 46845317
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54223884
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
8-bromo-3-phenylmethoxybenzo[c]chromen-6-one
CID 164598270
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
CID 118617499
7,9-dimethoxy-2,3-bis(phenylmethoxy)benzo[c]chromen-6-one
CID 102527760
8-methoxynaphtho[1,2-c]chromen-5-one
CID 118617567
7-hydroxy-3,4-dimethyl-6-phenylmethoxychromen-2-one
CID 10685346
7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
CID 118617487

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one?
The IUPAC name of 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one (CID 22402268) is 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one.
What is the SMILES notation for 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one?
The canonical SMILES for 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one is COc1ccc2c(OCc3ccccc3)c(O)c(=O)oc2c1.
What is the InChIKey of 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one?
The InChIKey is VMBWGUCUWIUUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-12-7-8-13-14(9-12)22-17(19)15(18)16(13)21-10-11-5-3-2-4-6-11/h2-9,18H,10H2,1H3.
What are the key properties of 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one?
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one has a molecular weight of 298.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one is sourced from PubChem (CID 22402268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).