3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde

C16H15ClO4 — CID 102939672

IUPAC3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OCOCc1ccccc1
InChIInChI=1S/C16H15ClO4/c1-19-15-8-13(9-18)7-14(17)16(15)21-11-20-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyVUTRDQDBXAWOAD-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.71
Rot. Bonds7

About 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde

3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde (PubChem CID 102939672) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde
PubChem CID102939672
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OCOCc1ccccc1
InChIInChI=1S/C16H15ClO4/c1-19-15-8-13(9-18)7-14(17)16(15)21-11-20-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyVUTRDQDBXAWOAD-UHFFFAOYSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-(phenylmethoxymethoxy)benzaldehyde
CID 107738219
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzaldehyde
CID 43646171
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398
3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxybenzaldehyde
CID 2227802
3,5-dichloro-2-(phenylmethoxymethoxy)benzaldehyde
CID 102939681
3,5-dimethoxy-4-(4-phenylmethoxyphenyl)benzaldehyde
CID 22670004
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
4-[(2-chlorophenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 580684
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599440
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde?
The IUPAC name of 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde (CID 102939672) is 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde?
The canonical SMILES for 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde is COc1cc(C=O)cc(Cl)c1OCOCc1ccccc1.
What is the InChIKey of 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde?
The InChIKey is VUTRDQDBXAWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-19-15-8-13(9-18)7-14(17)16(15)21-11-20-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde?
3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde has a molecular weight of 306.75 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde is sourced from PubChem (CID 102939672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).