bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate

C32H31O10P — CID 54170507

IUPACbis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate
SMILESCOc1cc(CCC(=O)c2cccc(O)c2)ccc1OP(=O)(O)Oc1ccc(CCC(=O)c2cccc(O)c2)cc1OC
InChIInChI=1S/C32H31O10P/c1-39-31-17-21(9-13-27(35)23-5-3-7-25(33)19-23)11-15-29(31)41-43(37,38)42-30-16-12-22(18-32(30)40-2)10-14-28(36)24-6-4-8-26(34)20-24/h3-8,11-12,15-20,33-34H,9-10,13-14H2,1-2H3,(H,37,38)
InChIKeyOURTUTPPHDTIDO-UHFFFAOYSA-N
MW606.56 g/mol
LogP6.30
Rot. Bonds14

About bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate

bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate (PubChem CID 54170507) has the molecular formula C32H31O10P and a molecular weight of 606.56 g/mol. Its IUPAC name is bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate
PubChem CID54170507
Molecular FormulaC32H31O10P
Molecular Weight606.56 g/mol
Exact Mass606.17
IUPAC Namebis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate
SMILESCOc1cc(CCC(=O)c2cccc(O)c2)ccc1OP(=O)(O)Oc1ccc(CCC(=O)c2cccc(O)c2)cc1OC
InChIInChI=1S/C32H31O10P/c1-39-31-17-21(9-13-27(35)23-5-3-7-25(33)19-23)11-15-29(31)41-43(37,38)42-30-16-12-22(18-32(30)40-2)10-14-28(36)24-6-4-8-26(34)20-24/h3-8,11-12,15-20,33-34H,9-10,13-14H2,1-2H3,(H,37,38)
InChIKeyOURTUTPPHDTIDO-UHFFFAOYSA-N
XLogP6.30
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxybenzamide
CID 43397926
4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21499373
3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
CID 14277990
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)propanamide
CID 19220644
N-[(3-amino-4-methoxyphenyl)methyl]-3-hydroxybenzamide
CID 60971357

Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate?
The IUPAC name of bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate (CID 54170507) is bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate?
The canonical SMILES for bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate is COc1cc(CCC(=O)c2cccc(O)c2)ccc1OP(=O)(O)Oc1ccc(CCC(=O)c2cccc(O)c2)cc1OC.
What is the InChIKey of bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate?
The InChIKey is OURTUTPPHDTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31O10P/c1-39-31-17-21(9-13-27(35)23-5-3-7-25(33)19-23)11-15-29(31)41-43(37,38)42-30-16-12-22(18-32(30)40-2)10-14-28(36)24-6-4-8-26(34)20-24/h3-8,11-12,15-20,33-34H,9-10,13-14H2,1-2H3,(H,37,38).
What are the key properties of bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate?
bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate has a molecular weight of 606.56 g/mol, XLogP of 6.30, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate is sourced from PubChem (CID 54170507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).