3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde

C22H19ClO6 — CID 155004651

IUPAC3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
SMILESCOc1cc(OC)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC1CC(C=O)C1
InChIInChI=1S/C22H19ClO6/c1-26-18-10-20(27-2)21(28-13-6-12(7-13)11-24)8-15(18)19-9-17(25)14-4-3-5-16(23)22(14)29-19/h3-5,8-13H,6-7H2,1-2H3
InChIKeyZJEJJOFIPKEDIP-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.49
Rot. Bonds6

About 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde

3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde (PubChem CID 155004651) has the molecular formula C22H19ClO6 and a molecular weight of 414.84 g/mol. Its IUPAC name is 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
PubChem CID155004651
Molecular FormulaC22H19ClO6
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
SMILESCOc1cc(OC)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC1CC(C=O)C1
InChIInChI=1S/C22H19ClO6/c1-26-18-10-20(27-2)21(28-13-6-12(7-13)11-24)8-15(18)19-9-17(25)14-4-3-5-16(23)22(14)29-19/h3-5,8-13H,6-7H2,1-2H3
InChIKeyZJEJJOFIPKEDIP-UHFFFAOYSA-N
XLogP4.49
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde (CID 155004651) is 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde is COc1cc(OC)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC1CC(C=O)C1.
What is the InChIKey of 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde?
The InChIKey is ZJEJJOFIPKEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO6/c1-26-18-10-20(27-2)21(28-13-6-12(7-13)11-24)8-15(18)19-9-17(25)14-4-3-5-16(23)22(14)29-19/h3-5,8-13H,6-7H2,1-2H3.
What are the key properties of 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde?
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde has a molecular weight of 414.84 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 155004651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).