4-[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]ethoxy]benzoic acid

C31H29N3O6 — CID 134152624

IUPAC4-[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]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIInChI=1S/C31H29N3O6/c35-30(36)23-6-9-27(10-7-23)39-16-17-40-29-11-8-26-19-25(29)21-38-15-2-1-14-37-20-22-4-3-5-24(18-22)28-12-13-32-31(33-26)34-28/h1-13,18-19H,14-17,20-21H2,(H,35,36)(H,32,33,34)/b2-1+
InChIKeyWAQLOEPKKRZTRJ-OWOJBTEDSA-N
MW539.59 g/mol
LogP5.65
Rot. Bonds6

About 4-[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]ethoxy]benzoic acid

4-[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]ethoxy]benzoic acid (PubChem CID 134152624) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[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]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[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]ethoxy]benzoic acid
PubChem CID134152624
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name4-[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]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIInChI=1S/C31H29N3O6/c35-30(36)23-6-9-27(10-7-23)39-16-17-40-29-11-8-26-19-25(29)21-38-15-2-1-14-37-20-22-4-3-5-24(18-22)28-12-13-32-31(33-26)34-28/h1-13,18-19H,14-17,20-21H2,(H,35,36)(H,32,33,34)/b2-1+
InChIKeyWAQLOEPKKRZTRJ-OWOJBTEDSA-N
XLogP5.65
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[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]ethoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]ethoxy]benzoic acid?
The IUPAC name of 4-[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]ethoxy]benzoic acid (CID 134152624) is 4-[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]ethoxy]benzoic acid.
What is the SMILES notation for 4-[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]ethoxy]benzoic acid?
The canonical SMILES for 4-[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]ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1.
What is the InChIKey of 4-[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]ethoxy]benzoic acid?
The InChIKey is WAQLOEPKKRZTRJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C31H29N3O6/c35-30(36)23-6-9-27(10-7-23)39-16-17-40-29-11-8-26-19-25(29)21-38-15-2-1-14-37-20-22-4-3-5-24(18-22)28-12-13-32-31(33-26)34-28/h1-13,18-19H,14-17,20-21H2,(H,35,36)(H,32,33,34)/b2-1+.
What are the key properties of 4-[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]ethoxy]benzoic acid?
4-[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]ethoxy]benzoic acid has a molecular weight of 539.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]ethoxy]benzoic acid is sourced from PubChem (CID 134152624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).