(2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate

C38H26BF2N3O8 — CID 71563356

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate
SMILESCOc1ccc(-c2cc3c(o2)=CC2=C(c4ccc(C(=O)ON5C(=O)CCC5=O)cc4)c4cc5oc(-c6ccc(OC)cc6)cc5n4[B-](F)(F)[N+]=32)cc1
InChIInChI=1S/C38H26BF2N3O8/c1-48-25-11-7-21(8-12-25)31-17-27-33(50-31)19-29-37(23-3-5-24(6-4-23)38(47)52-44-35(45)15-16-36(44)46)30-20-34-28(43(30)39(40,41)42(27)29)18-32(51-34)22-9-13-26(49-2)14-10-22/h3-14,17-20H,15-16H2,1-2H3
InChIKeyQMMNRCHXRDMGTN-UHFFFAOYSA-N
MW701.45 g/mol
LogP5.38
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate (PubChem CID 71563356) has the molecular formula C38H26BF2N3O8 and a molecular weight of 701.45 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate
PubChem CID71563356
Molecular FormulaC38H26BF2N3O8
Molecular Weight701.45 g/mol
Exact Mass701.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate
SMILESCOc1ccc(-c2cc3c(o2)=CC2=C(c4ccc(C(=O)ON5C(=O)CCC5=O)cc4)c4cc5oc(-c6ccc(OC)cc6)cc5n4[B-](F)(F)[N+]=32)cc1
InChIInChI=1S/C38H26BF2N3O8/c1-48-25-11-7-21(8-12-25)31-17-27-33(50-31)19-29-37(23-3-5-24(6-4-23)38(47)52-44-35(45)15-16-36(44)46)30-20-34-28(43(30)39(40,41)42(27)29)18-32(51-34)22-9-13-26(49-2)14-10-22/h3-14,17-20H,15-16H2,1-2H3
InChIKeyQMMNRCHXRDMGTN-UHFFFAOYSA-N
XLogP5.38
TPSA116.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate (CID 71563356) is (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate is COc1ccc(-c2cc3c(o2)=CC2=C(c4ccc(C(=O)ON5C(=O)CCC5=O)cc4)c4cc5oc(-c6ccc(OC)cc6)cc5n4[B-](F)(F)[N+]=32)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate?
The InChIKey is QMMNRCHXRDMGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BF2N3O8/c1-48-25-11-7-21(8-12-25)31-17-27-33(50-31)19-29-37(23-3-5-24(6-4-23)38(47)52-44-35(45)15-16-36(44)46)30-20-34-28(43(30)39(40,41)42(27)29)18-32(51-34)22-9-13-26(49-2)14-10-22/h3-14,17-20H,15-16H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate has a molecular weight of 701.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2,2-difluoro-6,16-bis(4-methoxyphenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaen-11-yl]benzoate is sourced from PubChem (CID 71563356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).