2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate

C50H45F5N2O18 — CID 159481356

IUPAC2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate
SMILESCOc1ccc(C2=CC(=NOCC(=O)O)COc3c2cc(OC)c(OC)c3OC)cc1O.COc1ccc(C2=CC(=NOCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)COc3c2cc(OC)c(OC)c3OC)cc1O
InChIInChI=1S/C28H22F5NO9.C22H23NO9/c1-37-17-6-5-12(7-16(17)35)14-8-13(10-41-25-15(14)9-18(38-2)26(39-3)28(25)40-4)34-42-11-19(36)43-27-23(32)21(30)20(29)22(31)24(27)33;1-27-17-6-5-12(7-16(17)24)14-8-13(23-32-11-19(25)26)10-31-20-15(14)9-18(28-2)21(29-3)22(20)30-4/h5-9,35H,10-11H2,1-4H3;5-9,24H,10-11H2,1-4H3,(H,25,26)
InChIKeyLXASGZJGCWCZCZ-UHFFFAOYSA-N
MW1056.90 g/mol
LogP7.63
Rot. Bonds17

About 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate

2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate (PubChem CID 159481356) has the molecular formula C50H45F5N2O18 and a molecular weight of 1056.90 g/mol. Its IUPAC name is 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate.

Molecular Properties

Compound Name2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate
PubChem CID159481356
Molecular FormulaC50H45F5N2O18
Molecular Weight1056.90 g/mol
Exact Mass1056.26
IUPAC Name2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate
SMILESCOc1ccc(C2=CC(=NOCC(=O)O)COc3c2cc(OC)c(OC)c3OC)cc1O.COc1ccc(C2=CC(=NOCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)COc3c2cc(OC)c(OC)c3OC)cc1O
InChIInChI=1S/C28H22F5NO9.C22H23NO9/c1-37-17-6-5-12(7-16(17)35)14-8-13(10-41-25-15(14)9-18(38-2)26(39-3)28(25)40-4)34-42-11-19(36)43-27-23(32)21(30)20(29)22(31)24(27)33;1-27-17-6-5-12(7-16(17)24)14-8-13(23-32-11-19(25)26)10-31-20-15(14)9-18(28-2)21(29-3)22(20)30-4/h5-9,35H,10-11H2,1-4H3;5-9,24H,10-11H2,1-4H3,(H,25,26)
InChIKeyLXASGZJGCWCZCZ-UHFFFAOYSA-N
XLogP7.63
TPSA239.54 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.90
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate?
The IUPAC name of 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate (CID 159481356) is 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate.
What is the SMILES notation for 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate?
The canonical SMILES for 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate is COc1ccc(C2=CC(=NOCC(=O)O)COc3c2cc(OC)c(OC)c3OC)cc1O.COc1ccc(C2=CC(=NOCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)COc3c2cc(OC)c(OC)c3OC)cc1O.
What is the InChIKey of 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate?
The InChIKey is LXASGZJGCWCZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5NO9.C22H23NO9/c1-37-17-6-5-12(7-16(17)35)14-8-13(10-41-25-15(14)9-18(38-2)26(39-3)28(25)40-4)34-42-11-19(36)43-27-23(32)21(30)20(29)22(31)24(27)33;1-27-17-6-5-12(7-16(17)24)14-8-13(23-32-11-19(25)26)10-31-20-15(14)9-18(28-2)21(29-3)22(20)30-4/h5-9,35H,10-11H2,1-4H3;5-9,24H,10-11H2,1-4H3,(H,25,26).
What are the key properties of 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate?
2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate has a molecular weight of 1056.90 g/mol, XLogP of 7.63, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate is sourced from PubChem (CID 159481356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).