2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde

C22H23O3P — CID 88956857

IUPAC2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde
SMILESCOCOc1c(CC2C=CC=CC2)cccc1Pc1ccccc1C=O
InChIInChI=1S/C22H23O3P/c1-24-16-25-22-18(14-17-8-3-2-4-9-17)11-7-13-21(22)26-20-12-6-5-10-19(20)15-23/h2-8,10-13,15,17,26H,9,14,16H2,1H3
InChIKeyMMTKCYBOGBMMLV-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.79
Rot. Bonds8

About 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde

2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde (PubChem CID 88956857) has the molecular formula C22H23O3P and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde.

Molecular Properties

Compound Name2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde
PubChem CID88956857
Molecular FormulaC22H23O3P
Molecular Weight366.40 g/mol
Exact Mass366.14
IUPAC Name2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde
SMILESCOCOc1c(CC2C=CC=CC2)cccc1Pc1ccccc1C=O
InChIInChI=1S/C22H23O3P/c1-24-16-25-22-18(14-17-8-3-2-4-9-17)11-7-13-21(22)26-20-12-6-5-10-19(20)15-23/h2-8,10-13,15,17,26H,9,14,16H2,1H3
InChIKeyMMTKCYBOGBMMLV-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde?
The IUPAC name of 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde (CID 88956857) is 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde.
What is the SMILES notation for 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde?
The canonical SMILES for 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde is COCOc1c(CC2C=CC=CC2)cccc1Pc1ccccc1C=O.
What is the InChIKey of 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde?
The InChIKey is MMTKCYBOGBMMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O3P/c1-24-16-25-22-18(14-17-8-3-2-4-9-17)11-7-13-21(22)26-20-12-6-5-10-19(20)15-23/h2-8,10-13,15,17,26H,9,14,16H2,1H3.
What are the key properties of 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde?
2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde has a molecular weight of 366.40 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethoxy)phenyl]phosphanylbenzaldehyde is sourced from PubChem (CID 88956857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).