2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde

C31H24O6 — CID 145223147

IUPAC2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde
SMILESCCC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(OC)c3ccccc3C=O)ccc12
InChIInChI=1S/C31H24O6/c1-3-27(34)23-10-6-7-11-24(23)30-25-14-12-20(33)16-28(25)37-29-17-21(13-15-26(29)30)36-31(35-2)22-9-5-4-8-19(22)18-32/h4-18,31H,3H2,1-2H3
InChIKeyMVOLKPJZXZSHPM-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.69
Rot. Bonds8

About 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde

2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde (PubChem CID 145223147) has the molecular formula C31H24O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde.

Molecular Properties

Compound Name2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde
PubChem CID145223147
Molecular FormulaC31H24O6
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde
SMILESCCC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(OC)c3ccccc3C=O)ccc12
InChIInChI=1S/C31H24O6/c1-3-27(34)23-10-6-7-11-24(23)30-25-14-12-20(33)16-28(25)37-29-17-21(13-15-26(29)30)36-31(35-2)22-9-5-4-8-19(22)18-32/h4-18,31H,3H2,1-2H3
InChIKeyMVOLKPJZXZSHPM-UHFFFAOYSA-N
XLogP6.69
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde?
The IUPAC name of 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde (CID 145223147) is 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde.
What is the SMILES notation for 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde?
The canonical SMILES for 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde is CCC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(OC)c3ccccc3C=O)ccc12.
What is the InChIKey of 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde?
The InChIKey is MVOLKPJZXZSHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O6/c1-3-27(34)23-10-6-7-11-24(23)30-25-14-12-20(33)16-28(25)37-29-17-21(13-15-26(29)30)36-31(35-2)22-9-5-4-8-19(22)18-32/h4-18,31H,3H2,1-2H3.
What are the key properties of 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde?
2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde has a molecular weight of 492.53 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde is sourced from PubChem (CID 145223147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).