2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde

C19H20O4 — CID 58990656

IUPAC2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde
SMILESCOc1ccc(COc2ccc3c(c2)COCC3CC=O)cc1
InChIInChI=1S/C19H20O4/c1-21-17-4-2-14(3-5-17)11-23-18-6-7-19-15(8-9-20)12-22-13-16(19)10-18/h2-7,9-10,15H,8,11-13H2,1H3
InChIKeyWXAJIYPOSXVBHO-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds6

About 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde

2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde (PubChem CID 58990656) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde
PubChem CID58990656
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde
SMILESCOc1ccc(COc2ccc3c(c2)COCC3CC=O)cc1
InChIInChI=1S/C19H20O4/c1-21-17-4-2-14(3-5-17)11-23-18-6-7-19-15(8-9-20)12-22-13-16(19)10-18/h2-7,9-10,15H,8,11-13H2,1H3
InChIKeyWXAJIYPOSXVBHO-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde?
The IUPAC name of 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde (CID 58990656) is 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde.
What is the SMILES notation for 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde?
The canonical SMILES for 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde is COc1ccc(COc2ccc3c(c2)COCC3CC=O)cc1.
What is the InChIKey of 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde?
The InChIKey is WXAJIYPOSXVBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-21-17-4-2-14(3-5-17)11-23-18-6-7-19-15(8-9-20)12-22-13-16(19)10-18/h2-7,9-10,15H,8,11-13H2,1H3.
What are the key properties of 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde?
2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde has a molecular weight of 312.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde is sourced from PubChem (CID 58990656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).