(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C21H21Cl2NO5 — CID 55315603

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H21Cl2NO5/c1-12(2)18(24-20(25)16-5-3-4-6-17(16)23)21(26)28-10-14-8-15(22)7-13-9-27-11-29-19(13)14/h3-8,12,18H,9-11H2,1-2H3,(H,24,25)
InChIKeyNHBICLABWYFVQY-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.36
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55315603) has the molecular formula C21H21Cl2NO5 and a molecular weight of 438.31 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55315603
Molecular FormulaC21H21Cl2NO5
Molecular Weight438.31 g/mol
Exact Mass437.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H21Cl2NO5/c1-12(2)18(24-20(25)16-5-3-4-6-17(16)23)21(26)28-10-14-8-15(22)7-13-9-27-11-29-19(13)14/h3-8,12,18H,9-11H2,1-2H3,(H,24,25)
InChIKeyNHBICLABWYFVQY-UHFFFAOYSA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928346
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842595
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807784
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579990
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate
CID 97014707
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55315603) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is NHBICLABWYFVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5/c1-12(2)18(24-20(25)16-5-3-4-6-17(16)23)21(26)28-10-14-8-15(22)7-13-9-27-11-29-19(13)14/h3-8,12,18H,9-11H2,1-2H3,(H,24,25).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 438.31 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55315603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).