4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde

C13H15ClO3 — CID 21460851

IUPAC4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde
SMILESCOc1cc2c(cc1C=O)C(Cl)CC(C)(C)O2
InChIInChI=1S/C13H15ClO3/c1-13(2)6-10(14)9-4-8(7-15)11(16-3)5-12(9)17-13/h4-5,7,10H,6H2,1-3H3
InChIKeyCYGREUOGCCOARQ-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.35
Rot. Bonds2

About 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde

4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde (PubChem CID 21460851) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde.

Molecular Properties

Compound Name4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde
PubChem CID21460851
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde
SMILESCOc1cc2c(cc1C=O)C(Cl)CC(C)(C)O2
InChIInChI=1S/C13H15ClO3/c1-13(2)6-10(14)9-4-8(7-15)11(16-3)5-12(9)17-13/h4-5,7,10H,6H2,1-3H3
InChIKeyCYGREUOGCCOARQ-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde?
The IUPAC name of 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde (CID 21460851) is 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde.
What is the SMILES notation for 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde?
The canonical SMILES for 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde is COc1cc2c(cc1C=O)C(Cl)CC(C)(C)O2.
What is the InChIKey of 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde?
The InChIKey is CYGREUOGCCOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-13(2)6-10(14)9-4-8(7-15)11(16-3)5-12(9)17-13/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde?
4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde has a molecular weight of 254.71 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carbaldehyde is sourced from PubChem (CID 21460851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).