5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid

C42H43NO10 — CID 167457274

IUPAC5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid
SMILESCC(C)c1c(O)cc(/C=C/c2ccc(CC(C)c3c(O)cc(/C=C/c4ccccc4)cc3OC(=O)NCC(=O)O)cc2)cc1OC(=O)CCCC(=O)O
InChIInChI=1S/C42H43NO10/c1-26(2)40-33(44)21-31(23-35(40)52-39(50)11-7-10-37(46)47)19-15-29-12-16-30(17-13-29)20-27(3)41-34(45)22-32(18-14-28-8-5-4-6-9-28)24-36(41)53-42(51)43-25-38(48)49/h4-6,8-9,12-19,21-24,26-27,44-45H,7,10-11,20,25H2,1-3H3,(H,43,51)(H,46,47)(H,48,49)/b18-14+,19-15+
InChIKeyUWSSNAXJZMAXQC-JSAVKQRWSA-N
MW721.80 g/mol
LogP8.24
Rot. Bonds16

About 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid

5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid (PubChem CID 167457274) has the molecular formula C42H43NO10 and a molecular weight of 721.80 g/mol. Its IUPAC name is 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid
PubChem CID167457274
Molecular FormulaC42H43NO10
Molecular Weight721.80 g/mol
Exact Mass721.29
IUPAC Name5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid
SMILESCC(C)c1c(O)cc(/C=C/c2ccc(CC(C)c3c(O)cc(/C=C/c4ccccc4)cc3OC(=O)NCC(=O)O)cc2)cc1OC(=O)CCCC(=O)O
InChIInChI=1S/C42H43NO10/c1-26(2)40-33(44)21-31(23-35(40)52-39(50)11-7-10-37(46)47)19-15-29-12-16-30(17-13-29)20-27(3)41-34(45)22-32(18-14-28-8-5-4-6-9-28)24-36(41)53-42(51)43-25-38(48)49/h4-6,8-9,12-19,21-24,26-27,44-45H,7,10-11,20,25H2,1-3H3,(H,43,51)(H,46,47)(H,48,49)/b18-14+,19-15+
InChIKeyUWSSNAXJZMAXQC-JSAVKQRWSA-N
XLogP8.24
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 58.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid (CID 167457274) is 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid is CC(C)c1c(O)cc(/C=C/c2ccc(CC(C)c3c(O)cc(/C=C/c4ccccc4)cc3OC(=O)NCC(=O)O)cc2)cc1OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid?
The InChIKey is UWSSNAXJZMAXQC-JSAVKQRWSA-N. The full InChI is InChI=1S/C42H43NO10/c1-26(2)40-33(44)21-31(23-35(40)52-39(50)11-7-10-37(46)47)19-15-29-12-16-30(17-13-29)20-27(3)41-34(45)22-32(18-14-28-8-5-4-6-9-28)24-36(41)53-42(51)43-25-38(48)49/h4-6,8-9,12-19,21-24,26-27,44-45H,7,10-11,20,25H2,1-3H3,(H,43,51)(H,46,47)(H,48,49)/b18-14+,19-15+.
What are the key properties of 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid?
5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid has a molecular weight of 721.80 g/mol, XLogP of 8.24, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 167457274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).