2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline

C20H20ClNO4 — CID 46883941

IUPAC2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline
SMILESCCOCC1=C(c2ccc3c(c2)OCO3)Nc2cc(OC)ccc2C1Cl
InChIInChI=1S/C20H20ClNO4/c1-3-24-10-15-19(21)14-6-5-13(23-2)9-16(14)22-20(15)12-4-7-17-18(8-12)26-11-25-17/h4-9,19,22H,3,10-11H2,1-2H3
InChIKeyZLHWMBMZRFDQIN-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.58
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline

2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline (PubChem CID 46883941) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline
PubChem CID46883941
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline
SMILESCCOCC1=C(c2ccc3c(c2)OCO3)Nc2cc(OC)ccc2C1Cl
InChIInChI=1S/C20H20ClNO4/c1-3-24-10-15-19(21)14-6-5-13(23-2)9-16(14)22-20(15)12-4-7-17-18(8-12)26-11-25-17/h4-9,19,22H,3,10-11H2,1-2H3
InChIKeyZLHWMBMZRFDQIN-UHFFFAOYSA-N
XLogP4.58
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344679
5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-methyl-2H-pyridine
CID 163717013
N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide
CID 70698572
ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene
CID 143515718
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 72892764
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-2H-furan-5-ol
CID 67758255
4-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyphenyl)-1H-pyridin-2-one
CID 155527790
8-(2-fluoro-5-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 169416777
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
2-(ethoxymethyl)-1,4-dimethoxybenzene
CID 12068886

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline (CID 46883941) is 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline is CCOCC1=C(c2ccc3c(c2)OCO3)Nc2cc(OC)ccc2C1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline?
The InChIKey is ZLHWMBMZRFDQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-3-24-10-15-19(21)14-6-5-13(23-2)9-16(14)22-20(15)12-4-7-17-18(8-12)26-11-25-17/h4-9,19,22H,3,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline?
2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline has a molecular weight of 373.84 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline is sourced from PubChem (CID 46883941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).