ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate

C23H24Cl2N2O11 — CID 155588880

IUPACethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(OC[C@H](O)COc2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24Cl2N2O11/c1-5-35-21(29)12-6-15(26(31)32)19(24)17(8-12)36-10-14(28)11-37-18-9-13(22(30)38-23(2,3)4)7-16(20(18)25)27(33)34/h6-9,14,28H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyVLWXILJLONTXEJ-AWEZNQCLSA-N
MW575.35 g/mol
LogP4.76
Rot. Bonds11

About ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate

ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate (PubChem CID 155588880) has the molecular formula C23H24Cl2N2O11 and a molecular weight of 575.35 g/mol. Its IUPAC name is ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
PubChem CID155588880
Molecular FormulaC23H24Cl2N2O11
Molecular Weight575.35 g/mol
Exact Mass574.08
IUPAC Nameethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(OC[C@H](O)COc2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24Cl2N2O11/c1-5-35-21(29)12-6-15(26(31)32)19(24)17(8-12)36-10-14(28)11-37-18-9-13(22(30)38-23(2,3)4)7-16(20(18)25)27(33)34/h6-9,14,28H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyVLWXILJLONTXEJ-AWEZNQCLSA-N
XLogP4.76
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
CID 151891872
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
CID 157231306
methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate
CID 154638927
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate?
The IUPAC name of ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate (CID 155588880) is ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate?
The canonical SMILES for ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate is CCOC(=O)c1cc(OC[C@H](O)COc2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate?
The InChIKey is VLWXILJLONTXEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24Cl2N2O11/c1-5-35-21(29)12-6-15(26(31)32)19(24)17(8-12)36-10-14(28)11-37-18-9-13(22(30)38-23(2,3)4)7-16(20(18)25)27(33)34/h6-9,14,28H,5,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate?
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate has a molecular weight of 575.35 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate is sourced from PubChem (CID 155588880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).