(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H16ClNO5 — CID 16537404

IUPAC(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOc1ccc2cc(COC(=O)C3COc4ccccc4O3)c(Cl)nc2c1
InChIInChI=1S/C20H16ClNO5/c1-24-14-7-6-12-8-13(19(21)22-15(12)9-14)10-26-20(23)18-11-25-16-4-2-3-5-17(16)27-18/h2-9,18H,10-11H2,1H3
InChIKeySFCNKMXPLGHKRX-UHFFFAOYSA-N
MW385.80 g/mol
LogP3.78
Rot. Bonds4

About (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 16537404) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID16537404
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOc1ccc2cc(COC(=O)C3COc4ccccc4O3)c(Cl)nc2c1
InChIInChI=1S/C20H16ClNO5/c1-24-14-7-6-12-8-13(19(21)22-15(12)9-14)10-26-20(23)18-11-25-16-4-2-3-5-17(16)27-18/h2-9,18H,10-11H2,1H3
InChIKeySFCNKMXPLGHKRX-UHFFFAOYSA-N
XLogP3.78
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate 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

N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4146169
2-chloro-7-methoxy-3-(oxetan-3-yloxymethyl)quinoline
CID 102606175
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8023035
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861643
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
CID 30467920
(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95193019
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407096
1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40764063
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578291

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 16537404) is (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is COc1ccc2cc(COC(=O)C3COc4ccccc4O3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is SFCNKMXPLGHKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-24-14-7-6-12-8-13(19(21)22-15(12)9-14)10-26-20(23)18-11-25-16-4-2-3-5-17(16)27-18/h2-9,18H,10-11H2,1H3.
What are the key properties of (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 385.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 16537404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).