[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate

C22H15ClN2O7 — CID 19171712

IUPAC[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2O7/c1-31-21-11-14(5-7-15-8-9-18(24(27)28)13-19(15)25(29)30)6-10-20(21)32-22(26)16-3-2-4-17(23)12-16/h2-13H,1H3/b7-5+
InChIKeyQTYKVQQHZDQNEL-FNORWQNLSA-N
MW454.82 g/mol
LogP5.55
Rot. Bonds7

About [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate

[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate (PubChem CID 19171712) has the molecular formula C22H15ClN2O7 and a molecular weight of 454.82 g/mol. Its IUPAC name is [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
PubChem CID19171712
Molecular FormulaC22H15ClN2O7
Molecular Weight454.82 g/mol
Exact Mass454.06
IUPAC Name[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2O7/c1-31-21-11-14(5-7-15-8-9-18(24(27)28)13-19(15)25(29)30)6-10-20(21)32-22(26)16-3-2-4-17(23)12-16/h2-13H,1H3/b7-5+
InChIKeyQTYKVQQHZDQNEL-FNORWQNLSA-N
XLogP5.55
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate
CID 19205212
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19166102
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
(5-formyl-2-nitrophenyl) 3-chlorobenzoate
CID 155923770
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
(2-nitrophenyl) 3-chlorobenzoate
CID 836200

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate (CID 19171712) is [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate is COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
The InChIKey is QTYKVQQHZDQNEL-FNORWQNLSA-N. The full InChI is InChI=1S/C22H15ClN2O7/c1-31-21-11-14(5-7-15-8-9-18(24(27)28)13-19(15)25(29)30)6-10-20(21)32-22(26)16-3-2-4-17(23)12-16/h2-13H,1H3/b7-5+.
What are the key properties of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate has a molecular weight of 454.82 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate is sourced from PubChem (CID 19171712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).