[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate

C30H33O9P — CID 21410738

IUPAC[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)CCCc2ccc(OP(=O)(O)Oc3cc(C)cc(C)c3)cc2)c(OC(=O)CC)c1
InChIInChI=1S/C30H33O9P/c1-5-29(32)36-24-14-15-26(28(19-24)37-30(33)6-2)27(31)9-7-8-22-10-12-23(13-11-22)38-40(34,35)39-25-17-20(3)16-21(4)18-25/h10-19H,5-9H2,1-4H3,(H,34,35)
InChIKeyMEDTUKWQJNWHSY-UHFFFAOYSA-N
MW568.56 g/mol
LogP6.70
Rot. Bonds13

About [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate

[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate (PubChem CID 21410738) has the molecular formula C30H33O9P and a molecular weight of 568.56 g/mol. Its IUPAC name is [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate
PubChem CID21410738
Molecular FormulaC30H33O9P
Molecular Weight568.56 g/mol
Exact Mass568.19
IUPAC Name[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)CCCc2ccc(OP(=O)(O)Oc3cc(C)cc(C)c3)cc2)c(OC(=O)CC)c1
InChIInChI=1S/C30H33O9P/c1-5-29(32)36-24-14-15-26(28(19-24)37-30(33)6-2)27(31)9-7-8-22-10-12-23(13-11-22)38-40(34,35)39-25-17-20(3)16-21(4)18-25/h10-19H,5-9H2,1-4H3,(H,34,35)
InChIKeyMEDTUKWQJNWHSY-UHFFFAOYSA-N
XLogP6.70
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
CID 21410384
(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate
CID 21401919
(3,5-dimethylphenyl) (4-ethylphenyl) hydrogen phosphate
CID 174775816
bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
CID 21436861
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
[4-hydroxy-3-methoxy-5-[2-(4-methylphenyl)ethyl]phenyl] propanoate
CID 174838612
[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate
CID 22673522
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
CID 139980250
[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
CID 171819425
(3-phosphonooxyphenyl) propanoate
CID 174701500
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate?
The IUPAC name of [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate (CID 21410738) is [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate?
The canonical SMILES for [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate is CCC(=O)Oc1ccc(C(=O)CCCc2ccc(OP(=O)(O)Oc3cc(C)cc(C)c3)cc2)c(OC(=O)CC)c1.
What is the InChIKey of [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate?
The InChIKey is MEDTUKWQJNWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O9P/c1-5-29(32)36-24-14-15-26(28(19-24)37-30(33)6-2)27(31)9-7-8-22-10-12-23(13-11-22)38-40(34,35)39-25-17-20(3)16-21(4)18-25/h10-19H,5-9H2,1-4H3,(H,34,35).
What are the key properties of [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate?
[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate has a molecular weight of 568.56 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 21410738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).