[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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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).