3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde

C12H15ClO3 — CID 82037921

IUPAC3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OC(C)(C)C
InChIInChI=1S/C12H15ClO3/c1-12(2,3)16-11-9(13)5-8(7-14)6-10(11)15-4/h5-7H,1-4H3
InChIKeyKRQVRJAMCZOSEM-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.34
Rot. Bonds3

About 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde

3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde (PubChem CID 82037921) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde
PubChem CID82037921
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OC(C)(C)C
InChIInChI=1S/C12H15ClO3/c1-12(2,3)16-11-9(13)5-8(7-14)6-10(11)15-4/h5-7H,1-4H3
InChIKeyKRQVRJAMCZOSEM-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methoxy-4-trimethylsilyloxybenzaldehyde
CID 167716711
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
CID 106438560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde?
The IUPAC name of 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde (CID 82037921) is 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde.
What is the SMILES notation for 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde?
The canonical SMILES for 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde is COc1cc(C=O)cc(Cl)c1OC(C)(C)C.
What is the InChIKey of 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde?
The InChIKey is KRQVRJAMCZOSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2,3)16-11-9(13)5-8(7-14)6-10(11)15-4/h5-7H,1-4H3.
What are the key properties of 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde?
3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde has a molecular weight of 242.70 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde is sourced from PubChem (CID 82037921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).