4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol

C16H14ClNO3 — CID 4059922

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol
SMILESOc1ccc(Cl)cc1/C=N/CC1COc2ccccc2O1
InChIInChI=1S/C16H14ClNO3/c17-12-5-6-14(19)11(7-12)8-18-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-8,13,19H,9-10H2/b18-8+
InChIKeyXXIWLTIKDPJURF-QGMBQPNBSA-N
MW303.75 g/mol
LogP3.30
Rot. Bonds3

About 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol (PubChem CID 4059922) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol
PubChem CID4059922
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol
SMILESOc1ccc(Cl)cc1/C=N/CC1COc2ccccc2O1
InChIInChI=1S/C16H14ClNO3/c17-12-5-6-14(19)11(7-12)8-18-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-8,13,19H,9-10H2/b18-8+
InChIKeyXXIWLTIKDPJURF-QGMBQPNBSA-N
XLogP3.30
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol 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

1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine
CID 744964
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 3740793
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135758278
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
(3S)-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792682
(3R)-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol (CID 4059922) is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol is Oc1ccc(Cl)cc1/C=N/CC1COc2ccccc2O1.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol?
The InChIKey is XXIWLTIKDPJURF-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-5-6-14(19)11(7-12)8-18-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-8,13,19H,9-10H2/b18-8+.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol?
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol has a molecular weight of 303.75 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol is sourced from PubChem (CID 4059922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).