(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine

C17H16ClNO5 — CID 42923821

IUPAC(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/OCc2cc(Cl)c3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H16ClNO5/c1-20-14-4-3-11(6-15(14)21-2)8-19-24-9-12-5-13(18)17-16(7-12)22-10-23-17/h3-8H,9-10H2,1-2H3/b19-8+
InChIKeyCCOMESKOXYQFHJ-UFWORHAWSA-N
MW349.77 g/mol
LogP3.64
Rot. Bonds6

About (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine

(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine (PubChem CID 42923821) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
PubChem CID42923821
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/OCc2cc(Cl)c3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H16ClNO5/c1-20-14-4-3-11(6-15(14)21-2)8-19-24-9-12-5-13(18)17-16(7-12)22-10-23-17/h3-8H,9-10H2,1-2H3/b19-8+
InChIKeyCCOMESKOXYQFHJ-UFWORHAWSA-N
XLogP3.64
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18276139
(E)-N-[(3-chloro-4-methoxyphenyl)methoxy]-1-[4-(difluoromethoxy)-3-methoxyphenyl]methanimine
CID 75394681
1-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methoxy]methanimine
CID 78766572
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
N-[(3-chlorophenyl)methoxy]-1-[4-(difluoromethoxy)-3-methoxyphenyl]methanimine
CID 76856045
4-[[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxymethyl]benzamide
CID 24605944
2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid
CID 77013491
N-[(2-chloro-4-fluorophenyl)methoxy]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 4850797
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 18273767
(Z)-1-(3,4-dimethoxyphenyl)-N-methoxymethanimine
CID 5375403
1-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856065

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
The IUPAC name of (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine (CID 42923821) is (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine is COc1ccc(/C=N/OCc2cc(Cl)c3c(c2)OCO3)cc1OC.
What is the InChIKey of (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
The InChIKey is CCOMESKOXYQFHJ-UFWORHAWSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-20-14-4-3-11(6-15(14)21-2)8-19-24-9-12-5-13(18)17-16(7-12)22-10-23-17/h3-8H,9-10H2,1-2H3/b19-8+.
What are the key properties of (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine has a molecular weight of 349.77 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine is sourced from PubChem (CID 42923821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).