2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one

C21H22O7 — CID 176986827

IUPAC2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one
SMILESCOCOc1cc(-c2cc(=O)c3ccccc3o2)cc(OCOC)c1C(C)O
InChIInChI=1S/C21H22O7/c1-13(22)21-19(26-11-24-2)8-14(9-20(21)27-12-25-3)18-10-16(23)15-6-4-5-7-17(15)28-18/h4-10,13,22H,11-12H2,1-3H3
InChIKeySYUNJRPXTLMUQA-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.48
Rot. Bonds8

About 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one

2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one (PubChem CID 176986827) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one
PubChem CID176986827
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one
SMILESCOCOc1cc(-c2cc(=O)c3ccccc3o2)cc(OCOC)c1C(C)O
InChIInChI=1S/C21H22O7/c1-13(22)21-19(26-11-24-2)8-14(9-20(21)27-12-25-3)18-10-16(23)15-6-4-5-7-17(15)28-18/h4-10,13,22H,11-12H2,1-3H3
InChIKeySYUNJRPXTLMUQA-UHFFFAOYSA-N
XLogP3.48
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-(3-hydroxy-4-propan-2-ylphenyl)chromen-4-one
CID 170553002
2-(4-fluoro-3-methoxyphenyl)chromen-4-one
CID 134910411
2-phenylchromen-4-one
CID 90124083
copper;2-phenylchromen-4-one
CID 175169427
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
CID 86059964
2-[4-methoxy-3-[2-[2-methoxy-5-(4-oxochromen-2-yl)phenyl]ethynyl]phenyl]chromen-4-one
CID 102579300
2-(3,5-ditert-butyl-4-hydroxyphenyl)chromen-4-one
CID 10521834
3-(3,4,5-trimethoxyphenyl)benzo[f]chromen-1-one
CID 5073343
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
2-(4-acetylphenyl)chromen-4-one
CID 66553887
2-(6-methoxynaphthalen-2-yl)chromen-4-one
CID 132606136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one?
The IUPAC name of 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one (CID 176986827) is 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one?
The canonical SMILES for 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one is COCOc1cc(-c2cc(=O)c3ccccc3o2)cc(OCOC)c1C(C)O.
What is the InChIKey of 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one?
The InChIKey is SYUNJRPXTLMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-13(22)21-19(26-11-24-2)8-14(9-20(21)27-12-25-3)18-10-16(23)15-6-4-5-7-17(15)28-18/h4-10,13,22H,11-12H2,1-3H3.
What are the key properties of 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one?
2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one has a molecular weight of 386.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)-3,5-bis(methoxymethoxy)phenyl]chromen-4-one is sourced from PubChem (CID 176986827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).