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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Related Compounds

methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate
CID 177453216
ethene;methyl 2-[[(2E,4Z)-hexa-2,4-dien-3-yl]-diphenyl-λ5-phosphanylidene]acetate
CID 143257589
methyl 2-[tris(4-methylphenyl)-λ5-phosphanylidene]acetate
CID 139880255
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
CID 151227666
methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
CID 146120929
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 158101747
methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate
CID 102465359
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one
CID 145204650
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105

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).