methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate

C16H11Cl2NO4 — CID 66738652

IUPACmethyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(Cl)c([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C16H11Cl2NO4/c1-23-16(20)12-6-4-10(5-7-12)2-3-11-8-13(17)15(19(21)22)14(18)9-11/h2-9H,1H3/b3-2+
InChIKeyQCSOFJPYRFIBDV-NSCUHMNNSA-N
MW352.17 g/mol
LogP4.86
Rot. Bonds4

About methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate

methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate (PubChem CID 66738652) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
PubChem CID66738652
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Namemethyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(Cl)c([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C16H11Cl2NO4/c1-23-16(20)12-6-4-10(5-7-12)2-3-11-8-13(17)15(19(21)22)14(18)9-11/h2-9H,1H3/b3-2+
InChIKeyQCSOFJPYRFIBDV-NSCUHMNNSA-N
XLogP4.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate (CID 66738652) is methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cc(Cl)c([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate?
The InChIKey is QCSOFJPYRFIBDV-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c1-23-16(20)12-6-4-10(5-7-12)2-3-11-8-13(17)15(19(21)22)14(18)9-11/h2-9H,1H3/b3-2+.
What are the key properties of methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate?
methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate has a molecular weight of 352.17 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate is sourced from PubChem (CID 66738652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).