methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate

C21H21O2P — CID 145289431

IUPACmethyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate
SMILESCOC(=O)C=P(c1ccccc1)(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C21H21O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-15,17,20H,16H2,1H3
InChIKeyBIOQQHIBICJZHN-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate

methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate (PubChem CID 145289431) has the molecular formula C21H21O2P and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate
PubChem CID145289431
Molecular FormulaC21H21O2P
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate
SMILESCOC(=O)C=P(c1ccccc1)(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C21H21O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-15,17,20H,16H2,1H3
InChIKeyBIOQQHIBICJZHN-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate?
The IUPAC name of methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate (CID 145289431) is methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate.
What is the SMILES notation for methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate?
The canonical SMILES for methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate is COC(=O)C=P(c1ccccc1)(c1ccccc1)C1C=CC=CC1.
What is the InChIKey of methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate?
The InChIKey is BIOQQHIBICJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-15,17,20H,16H2,1H3.
What are the key properties of methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate?
methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate has a molecular weight of 336.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate is sourced from PubChem (CID 145289431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).