[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate

C30H26F4N4O6 — CID 94853887

IUPAC[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate
SMILESC/C(=N/OC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)O/N=C(\C)C4CC4)cc3)c(F)c2F)cc1)C1CC1
InChIInChI=1S/C30H26F4N4O6/c1-15(17-3-4-17)37-43-29(39)35-19-7-11-21(12-8-19)41-27-23(31)25(33)28(26(34)24(27)32)42-22-13-9-20(10-14-22)36-30(40)44-38-16(2)18-5-6-18/h7-14,17-18H,3-6H2,1-2H3,(H,35,39)(H,36,40)/b37-15-,38-16+
InChIKeyKWAQRURUKRTXIX-HJDDLIQESA-N
MW614.55 g/mol
LogP8.50
Rot. Bonds10

About [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate

[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate (PubChem CID 94853887) has the molecular formula C30H26F4N4O6 and a molecular weight of 614.55 g/mol. Its IUPAC name is [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate.

Molecular Properties

Compound Name[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate
PubChem CID94853887
Molecular FormulaC30H26F4N4O6
Molecular Weight614.55 g/mol
Exact Mass614.18
IUPAC Name[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate
SMILESC/C(=N/OC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)O/N=C(\C)C4CC4)cc3)c(F)c2F)cc1)C1CC1
InChIInChI=1S/C30H26F4N4O6/c1-15(17-3-4-17)37-43-29(39)35-19-7-11-21(12-8-19)41-27-23(31)25(33)28(26(34)24(27)32)42-22-13-9-20(10-14-22)36-30(40)44-38-16(2)18-5-6-18/h7-14,17-18H,3-6H2,1-2H3,(H,35,39)(H,36,40)/b37-15-,38-16+
InChIKeyKWAQRURUKRTXIX-HJDDLIQESA-N
XLogP8.50
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea
CID 18801582
[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate
CID 5466258
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
CID 18801574
[(E)-1-cyclopropylethylideneamino] N-tert-butylcarbamate
CID 43827566
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
CID 3372867
(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
CID 3716356
[(Z)-1-chloropropylideneamino] N-(4-methylphenyl)carbamate
CID 177405646
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
[(E)-ethylideneamino] N-[4-[[(E)-ethylideneamino]oxycarbonylamino]phenyl]carbamate
CID 141252091
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate?
The IUPAC name of [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate (CID 94853887) is [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate.
What is the SMILES notation for [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate?
The canonical SMILES for [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate is C/C(=N/OC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)O/N=C(\C)C4CC4)cc3)c(F)c2F)cc1)C1CC1.
What is the InChIKey of [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate?
The InChIKey is KWAQRURUKRTXIX-HJDDLIQESA-N. The full InChI is InChI=1S/C30H26F4N4O6/c1-15(17-3-4-17)37-43-29(39)35-19-7-11-21(12-8-19)41-27-23(31)25(33)28(26(34)24(27)32)42-22-13-9-20(10-14-22)36-30(40)44-38-16(2)18-5-6-18/h7-14,17-18H,3-6H2,1-2H3,(H,35,39)(H,36,40)/b37-15-,38-16+.
What are the key properties of [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate?
[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate has a molecular weight of 614.55 g/mol, XLogP of 8.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate is sourced from PubChem (CID 94853887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).