2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione

C44H51O13P — CID 172732172

IUPAC2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione
SMILESCOc1cccc(OC)c1C(=O)C(CCCCCCCP(=O)(C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C44H51O13P/c1-50-29-19-14-20-30(51-2)37(29)41(45)28(42(46)38-31(52-3)21-15-22-32(38)53-4)18-12-10-9-11-13-27-58(49,43(47)39-33(54-5)23-16-24-34(39)55-6)44(48)40-35(56-7)25-17-26-36(40)57-8/h14-17,19-26,28H,9-13,18,27H2,1-8H3
InChIKeyHYEHBVNCCQLZJU-UHFFFAOYSA-N
MW818.85 g/mol
LogP8.82
Rot. Bonds24

About 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione

2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione (PubChem CID 172732172) has the molecular formula C44H51O13P and a molecular weight of 818.85 g/mol. Its IUPAC name is 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione
PubChem CID172732172
Molecular FormulaC44H51O13P
Molecular Weight818.85 g/mol
Exact Mass818.31
IUPAC Name2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione
SMILESCOc1cccc(OC)c1C(=O)C(CCCCCCCP(=O)(C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C44H51O13P/c1-50-29-19-14-20-30(51-2)37(29)41(45)28(42(46)38-31(52-3)21-15-22-32(38)53-4)18-12-10-9-11-13-27-58(49,43(47)39-33(54-5)23-16-24-34(39)55-6)44(48)40-35(56-7)25-17-26-36(40)57-8/h14-17,19-26,28H,9-13,18,27H2,1-8H3
InChIKeyHYEHBVNCCQLZJU-UHFFFAOYSA-N
XLogP8.82
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2,6-dimethoxybenzoyl)-(6-methylheptyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 18783616
[(2,6-dimethoxybenzoyl)-octylphosphoryl]-phenylmethanone
CID 175778969
2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
CID 66769792
[butyl(propyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183630
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
[(2-ethoxy-6-methoxybenzoyl)-(2-methylpropyl)phosphoryl]-(2-ethoxy-6-methoxyphenyl)methanone
CID 86171400
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
CID 59218818
[cyclohexyl(hexyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183286
bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
CID 54513060
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2,6-dimethoxybenzohydrazide
CID 2806104

Frequently Asked Questions

What is the IUPAC name of 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione?
The IUPAC name of 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione (CID 172732172) is 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione?
The canonical SMILES for 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione is COc1cccc(OC)c1C(=O)C(CCCCCCCP(=O)(C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione?
The InChIKey is HYEHBVNCCQLZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51O13P/c1-50-29-19-14-20-30(51-2)37(29)41(45)28(42(46)38-31(52-3)21-15-22-32(38)53-4)18-12-10-9-11-13-27-58(49,43(47)39-33(54-5)23-16-24-34(39)55-6)44(48)40-35(56-7)25-17-26-36(40)57-8/h14-17,19-26,28H,9-13,18,27H2,1-8H3.
What are the key properties of 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione?
2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione has a molecular weight of 818.85 g/mol, XLogP of 8.82, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 172732172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).