3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde

C17H15ClO3 — CID 115955703

IUPAC3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde
SMILESO=Cc1cccc(Cl)c1OCC1OCCc2ccccc21
InChIInChI=1S/C17H15ClO3/c18-15-7-3-5-13(10-19)17(15)21-11-16-14-6-2-1-4-12(14)8-9-20-16/h1-7,10,16H,8-9,11H2
InChIKeyFKMKHURFZMHJAK-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.85
Rot. Bonds4

About 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde

3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde (PubChem CID 115955703) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde
PubChem CID115955703
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde
SMILESO=Cc1cccc(Cl)c1OCC1OCCc2ccccc21
InChIInChI=1S/C17H15ClO3/c18-15-7-3-5-13(10-19)17(15)21-11-16-14-6-2-1-4-12(14)8-9-20-16/h1-7,10,16H,8-9,11H2
InChIKeyFKMKHURFZMHJAK-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde?
The IUPAC name of 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde (CID 115955703) is 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde?
The canonical SMILES for 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde is O=Cc1cccc(Cl)c1OCC1OCCc2ccccc21.
What is the InChIKey of 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde?
The InChIKey is FKMKHURFZMHJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c18-15-7-3-5-13(10-19)17(15)21-11-16-14-6-2-1-4-12(14)8-9-20-16/h1-7,10,16H,8-9,11H2.
What are the key properties of 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde?
3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde has a molecular weight of 302.76 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde is sourced from PubChem (CID 115955703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).