2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one

C34H37O5P — CID 163832285

IUPAC2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one
SMILESC=C(C)C(=O)c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(=O)C(C)C)c2C)c2ccccc2)c1C
InChIInChI=1S/C34H37O5P/c1-18(2)31(35)27-20(5)16-22(7)29(24(27)9)33(37)40(39,26-14-12-11-13-15-26)34(38)30-23(8)17-21(6)28(25(30)10)32(36)19(3)4/h11-17,19H,1H2,2-10H3
InChIKeyOEQZZZYBTLXIOE-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.80
Rot. Bonds9

About 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one

2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one (PubChem CID 163832285) has the molecular formula C34H37O5P and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one
PubChem CID163832285
Molecular FormulaC34H37O5P
Molecular Weight556.64 g/mol
Exact Mass556.24
IUPAC Name2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one
SMILESC=C(C)C(=O)c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(=O)C(C)C)c2C)c2ccccc2)c1C
InChIInChI=1S/C34H37O5P/c1-18(2)31(35)27-20(5)16-22(7)29(24(27)9)33(37)40(39,26-14-12-11-13-15-26)34(38)30-23(8)17-21(6)28(25(30)10)32(36)19(3)4/h11-17,19H,1H2,2-10H3
InChIKeyOEQZZZYBTLXIOE-UHFFFAOYSA-N
XLogP7.80
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one (CID 163832285) is 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one is C=C(C)C(=O)c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(=O)C(C)C)c2C)c2ccccc2)c1C.
What is the InChIKey of 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one?
The InChIKey is OEQZZZYBTLXIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37O5P/c1-18(2)31(35)27-20(5)16-22(7)29(24(27)9)33(37)40(39,26-14-12-11-13-15-26)34(38)30-23(8)17-21(6)28(25(30)10)32(36)19(3)4/h11-17,19H,1H2,2-10H3.
What are the key properties of 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one?
2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one has a molecular weight of 556.64 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one is sourced from PubChem (CID 163832285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).