2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid

C30H32O8 — CID 10602040

IUPAC2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid
SMILESC=C(C)c1ccc(C2(OCC(=O)O)COc3ccccc3OCCOCCOc3ccccc3OC2)cc1
InChIInChI=1S/C30H32O8/c1-22(2)23-11-13-24(14-12-23)30(38-19-29(31)32)20-36-27-9-5-3-7-25(27)34-17-15-33-16-18-35-26-8-4-6-10-28(26)37-21-30/h3-14H,1,15-21H2,2H3,(H,31,32)
InChIKeyCGZVXUATBQPGSP-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.96
Rot. Bonds5

About 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid

2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid (PubChem CID 10602040) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid
PubChem CID10602040
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid
SMILESC=C(C)c1ccc(C2(OCC(=O)O)COc3ccccc3OCCOCCOc3ccccc3OC2)cc1
InChIInChI=1S/C30H32O8/c1-22(2)23-11-13-24(14-12-23)30(38-19-29(31)32)20-36-27-9-5-3-7-25(27)34-17-15-33-16-18-35-26-8-4-6-10-28(26)37-21-30/h3-14H,1,15-21H2,2H3,(H,31,32)
InChIKeyCGZVXUATBQPGSP-UHFFFAOYSA-N
XLogP4.96
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid (CID 10602040) is 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid is C=C(C)c1ccc(C2(OCC(=O)O)COc3ccccc3OCCOCCOc3ccccc3OC2)cc1.
What is the InChIKey of 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid?
The InChIKey is CGZVXUATBQPGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8/c1-22(2)23-11-13-24(14-12-23)30(38-19-29(31)32)20-36-27-9-5-3-7-25(27)34-17-15-33-16-18-35-26-8-4-6-10-28(26)37-21-30/h3-14H,1,15-21H2,2H3,(H,31,32).
What are the key properties of 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid?
2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid has a molecular weight of 520.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]acetic acid is sourced from PubChem (CID 10602040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).