[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate

C28H28O6 — CID 102032483

IUPAC[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
SMILESCCCCOC(=O)Oc1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCC)ccc12
InChIInChI=1S/C28H28O6/c1-3-5-15-31-20-12-14-23-26(18-20)33-25-17-19(29)11-13-22(25)27(23)21-9-7-8-10-24(21)34-28(30)32-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyFGOPKWACQYVKJJ-UHFFFAOYSA-N
MW460.53 g/mol
LogP7.06
Rot. Bonds9

About [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate

[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate (PubChem CID 102032483) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate.

Molecular Properties

Compound Name[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
PubChem CID102032483
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
SMILESCCCCOC(=O)Oc1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCC)ccc12
InChIInChI=1S/C28H28O6/c1-3-5-15-31-20-12-14-23-26(18-20)33-25-17-19(29)11-13-22(25)27(23)21-9-7-8-10-24(21)34-28(30)32-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyFGOPKWACQYVKJJ-UHFFFAOYSA-N
XLogP7.06
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
CID 156565290
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982

Frequently Asked Questions

What is the IUPAC name of [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate?
The IUPAC name of [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate (CID 102032483) is [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate.
What is the SMILES notation for [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate?
The canonical SMILES for [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate is CCCCOC(=O)Oc1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCC)ccc12.
What is the InChIKey of [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate?
The InChIKey is FGOPKWACQYVKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-3-5-15-31-20-12-14-23-26(18-20)33-25-17-19(29)11-13-22(25)27(23)21-9-7-8-10-24(21)34-28(30)32-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate?
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate has a molecular weight of 460.53 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate is sourced from PubChem (CID 102032483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).