bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate

C36H39O12P — CID 21436861

IUPACbis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
SMILESCOc1ccc(CCC(=O)c2ccc(OP(=O)(O)Oc3ccc(C(=O)CCc4ccc(OC)cc4OC)c(OC)c3)cc2OC)c(OC)c1
InChIInChI=1S/C36H39O12P/c1-41-25-11-7-23(33(19-25)43-3)9-17-31(37)29-15-13-27(21-35(29)45-5)47-49(39,40)48-28-14-16-30(36(22-28)46-6)32(38)18-10-24-8-12-26(42-2)20-34(24)44-4/h7-8,11-16,19-22H,9-10,17-18H2,1-6H3,(H,39,40)
InChIKeyCDKQMKLFVKRWNE-UHFFFAOYSA-N
MW694.67 g/mol
LogP6.93
Rot. Bonds18

About bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate

bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate (PubChem CID 21436861) has the molecular formula C36H39O12P and a molecular weight of 694.67 g/mol. Its IUPAC name is bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
PubChem CID21436861
Molecular FormulaC36H39O12P
Molecular Weight694.67 g/mol
Exact Mass694.22
IUPAC Namebis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
SMILESCOc1ccc(CCC(=O)c2ccc(OP(=O)(O)Oc3ccc(C(=O)CCc4ccc(OC)cc4OC)c(OC)c3)cc2OC)c(OC)c1
InChIInChI=1S/C36H39O12P/c1-41-25-11-7-23(33(19-25)43-3)9-17-31(37)29-15-13-27(21-35(29)45-5)47-49(39,40)48-28-14-16-30(36(22-28)46-6)32(38)18-10-24-8-12-26(42-2)20-34(24)44-4/h7-8,11-16,19-22H,9-10,17-18H2,1-6H3,(H,39,40)
InChIKeyCDKQMKLFVKRWNE-UHFFFAOYSA-N
XLogP6.93
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.67
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
N-acetyl-3-(2,4-dimethoxyphenyl)propanamide
CID 171779335
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097831
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)propan-1-one
CID 11558906
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
1-(2,4-dimethoxyphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563552
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
4-(2,4-dimethoxyphenyl)-N-methoxybutanamide
CID 11608534

Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate?
The IUPAC name of bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate (CID 21436861) is bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate?
The canonical SMILES for bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate is COc1ccc(CCC(=O)c2ccc(OP(=O)(O)Oc3ccc(C(=O)CCc4ccc(OC)cc4OC)c(OC)c3)cc2OC)c(OC)c1.
What is the InChIKey of bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate?
The InChIKey is CDKQMKLFVKRWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39O12P/c1-41-25-11-7-23(33(19-25)43-3)9-17-31(37)29-15-13-27(21-35(29)45-5)47-49(39,40)48-28-14-16-30(36(22-28)46-6)32(38)18-10-24-8-12-26(42-2)20-34(24)44-4/h7-8,11-16,19-22H,9-10,17-18H2,1-6H3,(H,39,40).
What are the key properties of bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate?
bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate has a molecular weight of 694.67 g/mol, XLogP of 6.93, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate is sourced from PubChem (CID 21436861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).