1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione

C26H35O6P — CID 174920607

IUPAC1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione
SMILESCOc1cccc(OC)c1C(=O)CC(C)(C)CC(C)C(P)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H35O6P/c1-16(25(33)24(28)23-20(31-6)12-9-13-21(23)32-7)14-26(2,3)15-17(27)22-18(29-4)10-8-11-19(22)30-5/h8-13,16,25H,14-15,33H2,1-7H3
InChIKeyFKXDMEFFLQZFOV-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.47
Rot. Bonds12

About 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione

1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione (PubChem CID 174920607) has the molecular formula C26H35O6P and a molecular weight of 474.53 g/mol. Its IUPAC name is 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione
PubChem CID174920607
Molecular FormulaC26H35O6P
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione
SMILESCOc1cccc(OC)c1C(=O)CC(C)(C)CC(C)C(P)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H35O6P/c1-16(25(33)24(28)23-20(31-6)12-9-13-21(23)32-7)14-26(2,3)15-17(27)22-18(29-4)10-8-11-19(22)30-5/h8-13,16,25H,14-15,33H2,1-7H3
InChIKeyFKXDMEFFLQZFOV-UHFFFAOYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,6-dimethoxyphenyl)-2,4,4-trimethyl-6-oxohexyl]-oxo-phenylphosphanium
CID 170170683
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620
1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one
CID 175264665
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
CID 102019504
1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one
CID 174476907
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one
CID 116811619
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
(2,6-dimethoxybenzoyl)-(2-methylpropyl)-oxophosphanium
CID 141294397

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione?
The IUPAC name of 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione (CID 174920607) is 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione.
What is the SMILES notation for 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione?
The canonical SMILES for 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione is COc1cccc(OC)c1C(=O)CC(C)(C)CC(C)C(P)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione?
The InChIKey is FKXDMEFFLQZFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O6P/c1-16(25(33)24(28)23-20(31-6)12-9-13-21(23)32-7)14-26(2,3)15-17(27)22-18(29-4)10-8-11-19(22)30-5/h8-13,16,25H,14-15,33H2,1-7H3.
What are the key properties of 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione?
1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione has a molecular weight of 474.53 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione is sourced from PubChem (CID 174920607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).