(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate

C25H19ClN2O5 — CID 135974299

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H19ClN2O5/c26-18-9-16-12-31-14-33-23(16)17(10-18)13-32-25(30)19-6-2-1-5-15(19)11-22-27-21-8-4-3-7-20(21)24(29)28-22/h1-10H,11-14H2,(H,27,28,29)
InChIKeyWURPWUIXCUNNID-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.39
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (PubChem CID 135974299) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
PubChem CID135974299
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H19ClN2O5/c26-18-9-16-12-31-14-33-23(16)17(10-18)13-32-25(30)19-6-2-1-5-15(19)11-22-27-21-8-4-3-7-20(21)24(29)28-22/h1-10H,11-14H2,(H,27,28,29)
InChIKeyWURPWUIXCUNNID-UHFFFAOYSA-N
XLogP4.39
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 94882179
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974307
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
CID 55308827
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(tetrazol-1-yl)benzoate
CID 41238451
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 137193206
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (CID 135974299) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The InChIKey is WURPWUIXCUNNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c26-18-9-16-12-31-14-33-23(16)17(10-18)13-32-25(30)19-6-2-1-5-15(19)11-22-27-21-8-4-3-7-20(21)24(29)28-22/h1-10H,11-14H2,(H,27,28,29).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate has a molecular weight of 462.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is sourced from PubChem (CID 135974299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).