4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane

C17H19ClN2O3 — CID 144700540

IUPAC4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane
SMILESCOC.COc1cc(C=O)cc(/C=C/c2cnc(C)nc2)c1Cl
InChIInChI=1S/C15H13ClN2O2.C2H6O/c1-10-17-7-11(8-18-10)3-4-13-5-12(9-19)6-14(20-2)15(13)16;1-3-2/h3-9H,1-2H3;1-2H3/b4-3+;
InChIKeyYPJRUIAERDBDSZ-BJILWQEISA-N
MW334.80 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane

4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane (PubChem CID 144700540) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane.

Molecular Properties

Compound Name4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane
PubChem CID144700540
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane
SMILESCOC.COc1cc(C=O)cc(/C=C/c2cnc(C)nc2)c1Cl
InChIInChI=1S/C15H13ClN2O2.C2H6O/c1-10-17-7-11(8-18-10)3-4-13-5-12(9-19)6-14(20-2)15(13)16;1-3-2/h3-9H,1-2H3;1-2H3/b4-3+;
InChIKeyYPJRUIAERDBDSZ-BJILWQEISA-N
XLogP3.69
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methoxy-5-[2-(2-methylpyrimidin-5-yl)ethyl]benzaldehyde
CID 144700486
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
5-ethoxy-4-methylbenzene-1,3-dicarbaldehyde
CID 139667208
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
CID 169454316
3-methoxy-4-(methoxymethoxy)-5-methylbenzaldehyde
CID 89120820
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
CID 106438560
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-5-methoxy-4-trimethylsilyloxybenzaldehyde
CID 167716711
3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 82037921

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane?
The IUPAC name of 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane (CID 144700540) is 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane.
What is the SMILES notation for 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane?
The canonical SMILES for 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane is COC.COc1cc(C=O)cc(/C=C/c2cnc(C)nc2)c1Cl.
What is the InChIKey of 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane?
The InChIKey is YPJRUIAERDBDSZ-BJILWQEISA-N. The full InChI is InChI=1S/C15H13ClN2O2.C2H6O/c1-10-17-7-11(8-18-10)3-4-13-5-12(9-19)6-14(20-2)15(13)16;1-3-2/h3-9H,1-2H3;1-2H3/b4-3+;.
What are the key properties of 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane?
4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane has a molecular weight of 334.80 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-5-[(E)-2-(2-methylpyrimidin-5-yl)ethenyl]benzaldehyde;methoxymethane is sourced from PubChem (CID 144700540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).