[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate

C24H18N2O4 — CID 135582879

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate
SMILESC[C@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H18N2O4/c1-14(22-25-18-11-5-2-8-15(18)23(27)26-22)29-24(28)21-16-9-3-6-12-19(16)30-20-13-7-4-10-17(20)21/h2-14,21H,1H3,(H,25,26,27)/t14-/m0/s1
InChIKeyLRMLMWQBSKOXNP-AWEZNQCLSA-N
MW398.42 g/mol
LogP4.47
Rot. Bonds3

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate (PubChem CID 135582879) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate
PubChem CID135582879
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate
SMILESC[C@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H18N2O4/c1-14(22-25-18-11-5-2-8-15(18)23(27)26-22)29-24(28)21-16-9-3-6-12-19(16)30-20-13-7-4-10-17(20)21/h2-14,21H,1H3,(H,25,26,27)/t14-/m0/s1
InChIKeyLRMLMWQBSKOXNP-AWEZNQCLSA-N
XLogP4.47
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 135568639
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
CID 136680676
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate
CID 135782870
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate (CID 135582879) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate is C[C@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate?
The InChIKey is LRMLMWQBSKOXNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-14(22-25-18-11-5-2-8-15(18)23(27)26-22)29-24(28)21-16-9-3-6-12-19(16)30-20-13-7-4-10-17(20)21/h2-14,21H,1H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 135582879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).