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]ethylamino]benzoic acid

C31H30N4O5 — CID 134144836

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]ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIInChI=1S/C31H30N4O5/c36-30(37)23-6-8-26(9-7-23)32-14-17-40-29-11-10-27-19-25(29)21-39-16-2-1-15-38-20-22-4-3-5-24(18-22)28-12-13-33-31(34-27)35-28/h1-13,18-19,32H,14-17,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
InChIKeyHVGFTTQGMMUWGW-OWOJBTEDSA-N
MW538.60 g/mol
LogP5.68
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]ethylamino]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]ethylamino]benzoic acid (PubChem CID 134144836) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 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]ethylamino]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]ethylamino]benzoic acid
PubChem CID134144836
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
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]ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIInChI=1S/C31H30N4O5/c36-30(37)23-6-8-26(9-7-23)32-14-17-40-29-11-10-27-19-25(29)21-39-16-2-1-15-38-20-22-4-3-5-24(18-22)28-12-13-33-31(34-27)35-28/h1-13,18-19,32H,14-17,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
InChIKeyHVGFTTQGMMUWGW-OWOJBTEDSA-N
XLogP5.68
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
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]ethylamino]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]ethylamino]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]ethylamino]benzoic acid (CID 134144836) 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]ethylamino]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]ethylamino]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]ethylamino]benzoic acid is O=C(O)c1ccc(NCCOc2ccc3cc2COC/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]ethylamino]benzoic acid?
The InChIKey is HVGFTTQGMMUWGW-OWOJBTEDSA-N. The full InChI is InChI=1S/C31H30N4O5/c36-30(37)23-6-8-26(9-7-23)32-14-17-40-29-11-10-27-19-25(29)21-39-16-2-1-15-38-20-22-4-3-5-24(18-22)28-12-13-33-31(34-27)35-28/h1-13,18-19,32H,14-17,20-21H2,(H,36,37)(H,33,34,35)/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]ethylamino]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]ethylamino]benzoic acid has a molecular weight of 538.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 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]ethylamino]benzoic acid is sourced from PubChem (CID 134144836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).