[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate

C30H31O11P — CID 21410384

IUPAC[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1cc(OC(=O)CC)c(C(=O)CCc2ccc(OP(=O)(O)Oc3ccccc3)cc2)c(OC(=O)CC)c1
InChIInChI=1S/C30H31O11P/c1-4-27(32)37-23-18-25(38-28(33)5-2)30(26(19-23)39-29(34)6-3)24(31)17-14-20-12-15-22(16-13-20)41-42(35,36)40-21-10-8-7-9-11-21/h7-13,15-16,18-19H,4-6,14,17H2,1-3H3,(H,35,36)
InChIKeyDRHSDMDCDFHCLJ-UHFFFAOYSA-N
MW598.54 g/mol
LogP6.01
Rot. Bonds14

About [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate

[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate (PubChem CID 21410384) has the molecular formula C30H31O11P and a molecular weight of 598.54 g/mol. Its IUPAC name is [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
PubChem CID21410384
Molecular FormulaC30H31O11P
Molecular Weight598.54 g/mol
Exact Mass598.16
IUPAC Name[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1cc(OC(=O)CC)c(C(=O)CCc2ccc(OP(=O)(O)Oc3ccccc3)cc2)c(OC(=O)CC)c1
InChIInChI=1S/C30H31O11P/c1-4-27(32)37-23-18-25(38-28(33)5-2)30(26(19-23)39-29(34)6-3)24(31)17-14-20-12-15-22(16-13-20)41-42(35,36)40-21-10-8-7-9-11-21/h7-13,15-16,18-19H,4-6,14,17H2,1-3H3,(H,35,36)
InChIKeyDRHSDMDCDFHCLJ-UHFFFAOYSA-N
XLogP6.01
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate
CID 21410738
[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21499373
phenyl propanoate
CID 161258381
sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
CID 23708476
CID 161494205
CID 161494205
(2-phenyl-4-propylphenyl) (4-propylphenyl) hydrogen phosphate
CID 139830471
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
(3-phosphonooxyphenyl) propanoate
CID 174701500

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate?
The IUPAC name of [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate (CID 21410384) is [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate.
What is the SMILES notation for [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate?
The canonical SMILES for [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate is CCC(=O)Oc1cc(OC(=O)CC)c(C(=O)CCc2ccc(OP(=O)(O)Oc3ccccc3)cc2)c(OC(=O)CC)c1.
What is the InChIKey of [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate?
The InChIKey is DRHSDMDCDFHCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O11P/c1-4-27(32)37-23-18-25(38-28(33)5-2)30(26(19-23)39-29(34)6-3)24(31)17-14-20-12-15-22(16-13-20)41-42(35,36)40-21-10-8-7-9-11-21/h7-13,15-16,18-19H,4-6,14,17H2,1-3H3,(H,35,36).
What are the key properties of [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate?
[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate has a molecular weight of 598.54 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate is sourced from PubChem (CID 21410384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).