5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one

C23H28O4 — CID 23329023

IUPAC5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2c(CO)cc(OCCCCCc3ccccc3)cc2O1
InChIInChI=1S/C23H28O4/c1-23(2)15-20(25)22-18(16-24)13-19(14-21(22)27-23)26-12-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,24H,4,7-8,11-12,15-16H2,1-2H3
InChIKeyMPJMCGBIDQJSAN-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.71
Rot. Bonds8

About 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one

5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one (PubChem CID 23329023) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one
PubChem CID23329023
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2c(CO)cc(OCCCCCc3ccccc3)cc2O1
InChIInChI=1S/C23H28O4/c1-23(2)15-20(25)22-18(16-24)13-19(14-21(22)27-23)26-12-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,24H,4,7-8,11-12,15-16H2,1-2H3
InChIKeyMPJMCGBIDQJSAN-UHFFFAOYSA-N
XLogP4.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one
CID 19848836
7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20570513
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
7-hept-6-enoxy-2,2-dimethyl-3H-chromen-4-one
CID 107007272
[2,4-bis(3-phenylpropoxy)phenyl]methanol
CID 54794890
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate
CID 2728609
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
CID 112548369

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one?
The IUPAC name of 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one (CID 23329023) is 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one.
What is the SMILES notation for 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one?
The canonical SMILES for 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one is CC1(C)CC(=O)c2c(CO)cc(OCCCCCc3ccccc3)cc2O1.
What is the InChIKey of 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one?
The InChIKey is MPJMCGBIDQJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-23(2)15-20(25)22-18(16-24)13-19(14-21(22)27-23)26-12-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,24H,4,7-8,11-12,15-16H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one?
5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one has a molecular weight of 368.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one is sourced from PubChem (CID 23329023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).