[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate

C19H12Cl4N2O8 — CID 2129487

IUPAC[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
SMILESO=C(OC[C@@H]1[C@H](COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12Cl4N2O8/c20-13-3-1-9(5-15(13)24(28)29)17(26)32-7-11-12(19(11,22)23)8-33-18(27)10-2-4-14(21)16(6-10)25(30)31/h1-6,11-12H,7-8H2/t11-,12+
InChIKeyFGJGHSIDLZJXNM-TXEJJXNPSA-N
MW538.12 g/mol
LogP5.24
Rot. Bonds8

About [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate

[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate (PubChem CID 2129487) has the molecular formula C19H12Cl4N2O8 and a molecular weight of 538.12 g/mol. Its IUPAC name is [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
PubChem CID2129487
Molecular FormulaC19H12Cl4N2O8
Molecular Weight538.12 g/mol
Exact Mass535.93
IUPAC Name[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
SMILESO=C(OC[C@@H]1[C@H](COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12Cl4N2O8/c20-13-3-1-9(5-15(13)24(28)29)17(26)32-7-11-12(19(11,22)23)8-33-18(27)10-2-4-14(21)16(6-10)25(30)31/h1-6,11-12H,7-8H2/t11-,12+
InChIKeyFGJGHSIDLZJXNM-TXEJJXNPSA-N
XLogP5.24
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.12
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-nitrobenzohydrazide
CID 3704353
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
cyclopropylmethyl 3-chloro-4-nitrobenzoate
CID 82786874
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate
CID 100765084
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate (CID 2129487) is [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate is O=C(OC[C@@H]1[C@H](COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate?
The InChIKey is FGJGHSIDLZJXNM-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H12Cl4N2O8/c20-13-3-1-9(5-15(13)24(28)29)17(26)32-7-11-12(19(11,22)23)8-33-18(27)10-2-4-14(21)16(6-10)25(30)31/h1-6,11-12H,7-8H2/t11-,12+.
What are the key properties of [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate?
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate has a molecular weight of 538.12 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2129487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).