[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate

C27H20O5 — CID 177324263

IUPAC[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
SMILESC#CCOc1ccc2c(c1)Oc1cc(OCC#C)ccc1C2(OC=O)c1ccccc1C
InChIInChI=1S/C27H20O5/c1-4-14-29-20-10-12-23-25(16-20)32-26-17-21(30-15-5-2)11-13-24(26)27(23,31-18-28)22-9-7-6-8-19(22)3/h1-2,6-13,16-18H,14-15H2,3H3
InChIKeyOEMKWNZESUVDAN-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.59
Rot. Bonds7

About [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate

[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate (PubChem CID 177324263) has the molecular formula C27H20O5 and a molecular weight of 424.45 g/mol. Its IUPAC name is [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate.

Molecular Properties

Compound Name[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
PubChem CID177324263
Molecular FormulaC27H20O5
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
SMILESC#CCOc1ccc2c(c1)Oc1cc(OCC#C)ccc1C2(OC=O)c1ccccc1C
InChIInChI=1S/C27H20O5/c1-4-14-29-20-10-12-23-25(16-20)32-26-17-21(30-15-5-2)11-13-24(26)27(23,31-18-28)22-9-7-6-8-19(22)3/h1-2,6-13,16-18H,14-15H2,3H3
InChIKeyOEMKWNZESUVDAN-UHFFFAOYSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
2-methyl-4-prop-2-ynoxybenzaldehyde
CID 79119365
1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
CID 71569880
ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate
CID 169106331
2-methyl-3-prop-2-ynoxynaphthalene
CID 167077991
2-bromo-1-methyl-4-prop-2-ynoxybenzene
CID 131137666
2-methylidene-7-prop-2-ynoxychromene
CID 174339734
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
CID 164808728
ethane;prop-2-ynoxybenzene
CID 144946264
4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]
CID 164808787
diethoxy-[(2-methyl-4-prop-2-ynoxyphenyl)methyl]phosphane
CID 142544279

Frequently Asked Questions

What is the IUPAC name of [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate?
The IUPAC name of [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate (CID 177324263) is [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate.
What is the SMILES notation for [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate?
The canonical SMILES for [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate is C#CCOc1ccc2c(c1)Oc1cc(OCC#C)ccc1C2(OC=O)c1ccccc1C.
What is the InChIKey of [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate?
The InChIKey is OEMKWNZESUVDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O5/c1-4-14-29-20-10-12-23-25(16-20)32-26-17-21(30-15-5-2)11-13-24(26)27(23,31-18-28)22-9-7-6-8-19(22)3/h1-2,6-13,16-18H,14-15H2,3H3.
What are the key properties of [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate?
[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate has a molecular weight of 424.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate is sourced from PubChem (CID 177324263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).