ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate

C22H26ClNO4 — CID 70575337

IUPACethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
SMILESCCOC(=O)C1(N(CC)CC)Oc2ccc(Cl)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C22H26ClNO4/c1-5-24(6-2)22(20(25)26-7-3)27-19-14-13-17(23)15-18(19)21(4,28-22)16-11-9-8-10-12-16/h8-15H,5-7H2,1-4H3
InChIKeyDJXOKRNJBHQEBN-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.57
Rot. Bonds6

About ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate

ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate (PubChem CID 70575337) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
PubChem CID70575337
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Nameethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
SMILESCCOC(=O)C1(N(CC)CC)Oc2ccc(Cl)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C22H26ClNO4/c1-5-24(6-2)22(20(25)26-7-3)27-19-14-13-17(23)15-18(19)21(4,28-22)16-11-9-8-10-12-16/h8-15H,5-7H2,1-4H3
InChIKeyDJXOKRNJBHQEBN-UHFFFAOYSA-N
XLogP4.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate (CID 70575337) is ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate is CCOC(=O)C1(N(CC)CC)Oc2ccc(Cl)cc2C(C)(c2ccccc2)O1.
What is the InChIKey of ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The InChIKey is DJXOKRNJBHQEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-5-24(6-2)22(20(25)26-7-3)27-19-14-13-17(23)15-18(19)21(4,28-22)16-11-9-8-10-12-16/h8-15H,5-7H2,1-4H3.
What are the key properties of ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate is sourced from PubChem (CID 70575337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).