5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid

C22H18O7 — CID 90870427

IUPAC5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C=O)cc(C(=O)Oc2c(CC=C)cc(C=O)cc2C(=O)O)c1O
InChIInChI=1S/C22H18O7/c1-3-5-15-7-13(11-23)9-17(19(15)25)22(28)29-20-16(6-4-2)8-14(12-24)10-18(20)21(26)27/h3-4,7-12,25H,1-2,5-6H2,(H,26,27)
InChIKeyJCTPFAVRMTXTQI-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.39
Rot. Bonds9

About 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid

5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid (PubChem CID 90870427) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid
PubChem CID90870427
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C=O)cc(C(=O)Oc2c(CC=C)cc(C=O)cc2C(=O)O)c1O
InChIInChI=1S/C22H18O7/c1-3-5-15-7-13(11-23)9-17(19(15)25)22(28)29-20-16(6-4-2)8-14(12-24)10-18(20)21(26)27/h3-4,7-12,25H,1-2,5-6H2,(H,26,27)
InChIKeyJCTPFAVRMTXTQI-UHFFFAOYSA-N
XLogP3.39
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid?
The IUPAC name of 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid (CID 90870427) is 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid.
What is the SMILES notation for 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid?
The canonical SMILES for 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid is C=CCc1cc(C=O)cc(C(=O)Oc2c(CC=C)cc(C=O)cc2C(=O)O)c1O.
What is the InChIKey of 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid?
The InChIKey is JCTPFAVRMTXTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7/c1-3-5-15-7-13(11-23)9-17(19(15)25)22(28)29-20-16(6-4-2)8-14(12-24)10-18(20)21(26)27/h3-4,7-12,25H,1-2,5-6H2,(H,26,27).
What are the key properties of 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid?
5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid has a molecular weight of 394.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-(5-formyl-2-hydroxy-3-prop-2-enylbenzoyl)oxy-3-prop-2-enylbenzoic acid is sourced from PubChem (CID 90870427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).