2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid

C30H33O10P — CID 141489530

IUPAC2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(OP(=O)(Oc2ccc(C(CC)C(=O)O)cc2)Oc2ccc(C(CC)C(=O)O)cc2)cc1
InChIInChI=1S/C30H33O10P/c1-4-25(28(31)32)19-7-13-22(14-8-19)38-41(37,39-23-15-9-20(10-16-23)26(5-2)29(33)34)40-24-17-11-21(12-18-24)27(6-3)30(35)36/h7-18,25-27H,4-6H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyBASYOFLZYJBGOF-UHFFFAOYSA-N
MW584.56 g/mol
LogP7.07
Rot. Bonds15

About 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid

2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid (PubChem CID 141489530) has the molecular formula C30H33O10P and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
PubChem CID141489530
Molecular FormulaC30H33O10P
Molecular Weight584.56 g/mol
Exact Mass584.18
IUPAC Name2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(OP(=O)(Oc2ccc(C(CC)C(=O)O)cc2)Oc2ccc(C(CC)C(=O)O)cc2)cc1
InChIInChI=1S/C30H33O10P/c1-4-25(28(31)32)19-7-13-22(14-8-19)38-41(37,39-23-15-9-20(10-16-23)26(5-2)29(33)34)40-24-17-11-21(12-18-24)27(6-3)30(35)36/h7-18,25-27H,4-6H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyBASYOFLZYJBGOF-UHFFFAOYSA-N
XLogP7.07
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid?
The IUPAC name of 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid (CID 141489530) is 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid.
What is the SMILES notation for 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid?
The canonical SMILES for 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid is CCC(C(=O)O)c1ccc(OP(=O)(Oc2ccc(C(CC)C(=O)O)cc2)Oc2ccc(C(CC)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid?
The InChIKey is BASYOFLZYJBGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O10P/c1-4-25(28(31)32)19-7-13-22(14-8-19)38-41(37,39-23-15-9-20(10-16-23)26(5-2)29(33)34)40-24-17-11-21(12-18-24)27(6-3)30(35)36/h7-18,25-27H,4-6H2,1-3H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid?
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid has a molecular weight of 584.56 g/mol, XLogP of 7.07, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid is sourced from PubChem (CID 141489530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).