methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate

C30H26O6 — CID 164627916

IUPACmethyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESC#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C30H26O6/c1-3-4-5-8-18-34-24-16-14-22(15-17-24)28-29(27(31)25-12-6-7-13-26(25)36-28)35-20-21-10-9-11-23(19-21)30(32)33-2/h1,6-7,9-17,19H,4-5,8,18,20H2,2H3
InChIKeyYWAKBNWCYOZOGG-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.01
Rot. Bonds10

About methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate

methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 164627916) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
PubChem CID164627916
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Namemethyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESC#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C30H26O6/c1-3-4-5-8-18-34-24-16-14-22(15-17-24)28-29(27(31)25-12-6-7-13-26(25)36-28)35-20-21-10-9-11-23(19-21)30(32)33-2/h1,6-7,9-17,19H,4-5,8,18,20H2,2H3
InChIKeyYWAKBNWCYOZOGG-UHFFFAOYSA-N
XLogP6.01
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate (CID 164627916) is methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate is C#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is YWAKBNWCYOZOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c1-3-4-5-8-18-34-24-16-14-22(15-17-24)28-29(27(31)25-12-6-7-13-26(25)36-28)35-20-21-10-9-11-23(19-21)30(32)33-2/h1,6-7,9-17,19H,4-5,8,18,20H2,2H3.
What are the key properties of methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 482.53 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 164627916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).