2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate

C29H29NO6 — CID 144807131

IUPAC2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
SMILESCNC(=O)CCCOc1ccc2c(-c3ccccc3C(=O)OCC(C)C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C29H29NO6/c1-18(2)17-35-29(33)22-8-5-4-7-21(22)28-23-12-10-19(31)15-25(23)36-26-16-20(11-13-24(26)28)34-14-6-9-27(32)30-3/h4-5,7-8,10-13,15-16,18H,6,9,14,17H2,1-3H3,(H,30,32)
InChIKeyTYFJRRLXYCDHLI-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.28
Rot. Bonds9

About 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate

2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate (PubChem CID 144807131) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
PubChem CID144807131
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
SMILESCNC(=O)CCCOc1ccc2c(-c3ccccc3C(=O)OCC(C)C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C29H29NO6/c1-18(2)17-35-29(33)22-8-5-4-7-21(22)28-23-12-10-19(31)15-25(23)36-26-16-20(11-13-24(26)28)34-14-6-9-27(32)30-3/h4-5,7-8,10-13,15-16,18H,6,9,14,17H2,1-3H3,(H,30,32)
InChIKeyTYFJRRLXYCDHLI-UHFFFAOYSA-N
XLogP5.28
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
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-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 59392436
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
CID 156565290
2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde
CID 145223147
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?
The IUPAC name of 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate (CID 144807131) is 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?
The canonical SMILES for 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate is CNC(=O)CCCOc1ccc2c(-c3ccccc3C(=O)OCC(C)C)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?
The InChIKey is TYFJRRLXYCDHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-18(2)17-35-29(33)22-8-5-4-7-21(22)28-23-12-10-19(31)15-25(23)36-26-16-20(11-13-24(26)28)34-14-6-9-27(32)30-3/h4-5,7-8,10-13,15-16,18H,6,9,14,17H2,1-3H3,(H,30,32).
What are the key properties of 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate has a molecular weight of 487.55 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate is sourced from PubChem (CID 144807131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).