2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione

C26H18O6 — CID 54720917

IUPAC2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione
SMILESCOc1cccc(C(c2c(O)c3ccccc3oc2=O)C2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H18O6/c1-31-15-8-6-7-14(13-15)20(21-23(27)16-9-2-3-10-17(16)24(21)28)22-25(29)18-11-4-5-12-19(18)32-26(22)30/h2-13,20-21,29H,1H3
InChIKeyPNSAOHMCTILVOV-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.33
Rot. Bonds4

About 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione

2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione (PubChem CID 54720917) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione
PubChem CID54720917
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione
SMILESCOc1cccc(C(c2c(O)c3ccccc3oc2=O)C2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H18O6/c1-31-15-8-6-7-14(13-15)20(21-23(27)16-9-2-3-10-17(16)24(21)28)22-25(29)18-11-4-5-12-19(18)32-26(22)30/h2-13,20-21,29H,1H3
InChIKeyPNSAOHMCTILVOV-UHFFFAOYSA-N
XLogP4.33
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 118855512
N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
CID 54695281
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione?
The IUPAC name of 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione (CID 54720917) is 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione.
What is the SMILES notation for 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione?
The canonical SMILES for 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione is COc1cccc(C(c2c(O)c3ccccc3oc2=O)C2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione?
The InChIKey is PNSAOHMCTILVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c1-31-15-8-6-7-14(13-15)20(21-23(27)16-9-2-3-10-17(16)24(21)28)22-25(29)18-11-4-5-12-19(18)32-26(22)30/h2-13,20-21,29H,1H3.
What are the key properties of 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione?
2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione has a molecular weight of 426.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione is sourced from PubChem (CID 54720917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).