(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate

C45H39F5N2O9 — CID 140646535

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCOC(=O)NC(C)c2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)NC3=O)(c2ccccc2)c2ccccc2)c(OC)c1
InChIInChI=1S/C45H39F5N2O9/c1-25(33-30(20-19-29-34(33)42(54)52-41(29)53)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50)51-44(56)59-22-12-4-5-13-23-60-45(26-14-8-6-9-15-26,27-16-10-7-11-17-27)31-21-18-28(57-2)24-32(31)58-3/h6-11,14-21,24-25H,4-5,12-13,22-23H2,1-3H3,(H,51,56)(H,52,53,54)
InChIKeySDLQIVGZBHCUNA-UHFFFAOYSA-N
MW846.80 g/mol
LogP8.86
Rot. Bonds17

About (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 140646535) has the molecular formula C45H39F5N2O9 and a molecular weight of 846.80 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID140646535
Molecular FormulaC45H39F5N2O9
Molecular Weight846.80 g/mol
Exact Mass846.26
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCOC(=O)NC(C)c2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)NC3=O)(c2ccccc2)c2ccccc2)c(OC)c1
InChIInChI=1S/C45H39F5N2O9/c1-25(33-30(20-19-29-34(33)42(54)52-41(29)53)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50)51-44(56)59-22-12-4-5-13-23-60-45(26-14-8-6-9-15-26,27-16-10-7-11-17-27)31-21-18-28(57-2)24-32(31)58-3/h6-11,14-21,24-25H,4-5,12-13,22-23H2,1-3H3,(H,51,56)(H,52,53,54)
InChIKeySDLQIVGZBHCUNA-UHFFFAOYSA-N
XLogP8.86
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.80
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113
2,4-dimethoxy-N-[(1S)-1-phenylethyl]benzamide
CID 814199
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
bis(2,4-dimethoxyphenyl)-phenylmethanol
CID 10833633
2-(2,4-dimethoxyphenyl)-2-hydroxy-2-phenylacetic acid
CID 139609897
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
CID 79849072
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441
(5-methoxy-2-phenylphenyl) carbamate
CID 121375018

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 140646535) is (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(OCCCCCCOC(=O)NC(C)c2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)NC3=O)(c2ccccc2)c2ccccc2)c(OC)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SDLQIVGZBHCUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F5N2O9/c1-25(33-30(20-19-29-34(33)42(54)52-41(29)53)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50)51-44(56)59-22-12-4-5-13-23-60-45(26-14-8-6-9-15-26,27-16-10-7-11-17-27)31-21-18-28(57-2)24-32(31)58-3/h6-11,14-21,24-25H,4-5,12-13,22-23H2,1-3H3,(H,51,56)(H,52,53,54).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 846.80 g/mol, XLogP of 8.86, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 140646535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).