[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate

C31H22Cl2F2N2O5 — CID 11376999

IUPAC[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate
SMILESO=C(OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H22Cl2F2N2O5/c32-23-5-1-19(2-6-23)30(20-3-7-24(33)8-4-20)36-16-22(17-36)29(21-13-25(34)15-26(35)14-21)18-41-31(38)42-28-11-9-27(10-12-28)37(39)40/h1-15,30H,16-18H2
InChIKeyLTTVSJQZENMTLY-UHFFFAOYSA-N
MW611.43 g/mol
LogP8.25
Rot. Bonds8

About [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate

[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate (PubChem CID 11376999) has the molecular formula C31H22Cl2F2N2O5 and a molecular weight of 611.43 g/mol. Its IUPAC name is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate
PubChem CID11376999
Molecular FormulaC31H22Cl2F2N2O5
Molecular Weight611.43 g/mol
Exact Mass610.09
IUPAC Name[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate
SMILESO=C(OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H22Cl2F2N2O5/c32-23-5-1-19(2-6-23)30(20-3-7-24(33)8-4-20)36-16-22(17-36)29(21-13-25(34)15-26(35)14-21)18-41-31(38)42-28-11-9-27(10-12-28)37(39)40/h1-15,30H,16-18H2
InChIKeyLTTVSJQZENMTLY-UHFFFAOYSA-N
XLogP8.25
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.43
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 68585854
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide
CID 10302039
decyl (4-nitrophenyl) carbonate
CID 139808256
[(2R)-2-[(2,5-difluorophenyl)sulfonylamino]propyl] (4-nitrophenyl) carbonate
CID 141028051
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
(4-nitrophenyl) N-(2,6-difluorobenzoyl)carbamate
CID 57286081
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717

Frequently Asked Questions

What is the IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate (CID 11376999) is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate is O=C(OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
The InChIKey is LTTVSJQZENMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F2N2O5/c32-23-5-1-19(2-6-23)30(20-3-7-24(33)8-4-20)36-16-22(17-36)29(21-13-25(34)15-26(35)14-21)18-41-31(38)42-28-11-9-27(10-12-28)37(39)40/h1-15,30H,16-18H2.
What are the key properties of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate has a molecular weight of 611.43 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 11376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).