2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate

C34H29Cl2O6P — CID 122373899

IUPAC2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OCCOC(=O)c2ccc(P(c3ccccc3)c3ccccc3)cc2)c(Cl)c1Cl
InChIInChI=1S/C34H29Cl2O6P/c1-3-23(2)33(38)28-18-19-29(32(36)31(28)35)42-22-30(37)40-20-21-41-34(39)24-14-16-27(17-15-24)43(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-19H,2-3,20-22H2,1H3
InChIKeyZZFPZDYMELCWKU-UHFFFAOYSA-N
MW635.48 g/mol
LogP6.68
Rot. Bonds13

About 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate

2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate (PubChem CID 122373899) has the molecular formula C34H29Cl2O6P and a molecular weight of 635.48 g/mol. Its IUPAC name is 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate
PubChem CID122373899
Molecular FormulaC34H29Cl2O6P
Molecular Weight635.48 g/mol
Exact Mass634.11
IUPAC Name2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OCCOC(=O)c2ccc(P(c3ccccc3)c3ccccc3)cc2)c(Cl)c1Cl
InChIInChI=1S/C34H29Cl2O6P/c1-3-23(2)33(38)28-18-19-29(32(36)31(28)35)42-22-30(37)40-20-21-41-34(39)24-14-16-27(17-15-24)43(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-19H,2-3,20-22H2,1H3
InChIKeyZZFPZDYMELCWKU-UHFFFAOYSA-N
XLogP6.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 44570869
N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 44570866
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide
CID 166127716
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate?
The IUPAC name of 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate (CID 122373899) is 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate.
What is the SMILES notation for 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate?
The canonical SMILES for 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate is C=C(CC)C(=O)c1ccc(OCC(=O)OCCOC(=O)c2ccc(P(c3ccccc3)c3ccccc3)cc2)c(Cl)c1Cl.
What is the InChIKey of 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate?
The InChIKey is ZZFPZDYMELCWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2O6P/c1-3-23(2)33(38)28-18-19-29(32(36)31(28)35)42-22-30(37)40-20-21-41-34(39)24-14-16-27(17-15-24)43(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-19H,2-3,20-22H2,1H3.
What are the key properties of 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate?
2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate has a molecular weight of 635.48 g/mol, XLogP of 6.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate is sourced from PubChem (CID 122373899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).