2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid

C24H23N3O5 — CID 167713265

IUPAC2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C24H23N3O5/c28-23(29)16-32-22-7-6-20-13-19(22)15-31-11-2-1-10-30-14-17-4-3-5-18(12-17)21-8-9-25-24(26-20)27-21/h1-9,12-13H,10-11,14-16H2,(H,28,29)(H,25,26,27)/b2-1+
InChIKeyVIGUNTLFZWICAK-OWOJBTEDSA-N
MW433.46 g/mol
LogP3.95
Rot. Bonds3

About 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid

2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid (PubChem CID 167713265) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
PubChem CID167713265
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C24H23N3O5/c28-23(29)16-32-22-7-6-20-13-19(22)15-31-11-2-1-10-30-14-17-4-3-5-18(12-17)21-8-9-25-24(26-20)27-21/h1-9,12-13H,10-11,14-16H2,(H,28,29)(H,25,26,27)/b2-1+
InChIKeyVIGUNTLFZWICAK-OWOJBTEDSA-N
XLogP3.95
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid?
The IUPAC name of 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid (CID 167713265) is 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid is O=C(O)COc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid?
The InChIKey is VIGUNTLFZWICAK-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H23N3O5/c28-23(29)16-32-22-7-6-20-13-19(22)15-31-11-2-1-10-30-14-17-4-3-5-18(12-17)21-8-9-25-24(26-20)27-21/h1-9,12-13H,10-11,14-16H2,(H,28,29)(H,25,26,27)/b2-1+.
What are the key properties of 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid?
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid is sourced from PubChem (CID 167713265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).