[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate

C27H16Cl2N2O6 — CID 42639796

IUPAC[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate
SMILESCOc1ccc(/C(=C\c2c(Cl)cncc2Cl)OC(=O)c2ccccc2)c2c1oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C27H16Cl2N2O6/c1-35-23-10-8-17(25-19-11-16(31(33)34)7-9-22(19)36-26(23)25)24(12-18-20(28)13-30-14-21(18)29)37-27(32)15-5-3-2-4-6-15/h2-14H,1H3/b24-12+
InChIKeyIYFSQCUNWPZIKZ-WYMPLXKRSA-N
MW535.34 g/mol
LogP7.56
Rot. Bonds6

About [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate

[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate (PubChem CID 42639796) has the molecular formula C27H16Cl2N2O6 and a molecular weight of 535.34 g/mol. Its IUPAC name is [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate.

Molecular Properties

Compound Name[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate
PubChem CID42639796
Molecular FormulaC27H16Cl2N2O6
Molecular Weight535.34 g/mol
Exact Mass534.04
IUPAC Name[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate
SMILESCOc1ccc(/C(=C\c2c(Cl)cncc2Cl)OC(=O)c2ccccc2)c2c1oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C27H16Cl2N2O6/c1-35-23-10-8-17(25-19-11-16(31(33)34)7-9-22(19)36-26(23)25)24(12-18-20(28)13-30-14-21(18)29)37-27(32)15-5-3-2-4-6-15/h2-14H,1H3/b24-12+
InChIKeyIYFSQCUNWPZIKZ-WYMPLXKRSA-N
XLogP7.56
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.34
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

N-benzyl-4-methoxy-8-nitrodibenzofuran-1-carboxamide
CID 21105721
3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium
CID 123184888
sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate
CID 23686730
sodium;N-(3,5-dichloro-4-pyridinyl)-6-methoxy-[1]benzofuro[2,3-d]pyridazine-9-carboxamide;hydride
CID 172996861
(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 71904115
[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
CID 17255180
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
CID 67314034

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate?
The IUPAC name of [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate (CID 42639796) is [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate.
What is the SMILES notation for [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate?
The canonical SMILES for [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate is COc1ccc(/C(=C\c2c(Cl)cncc2Cl)OC(=O)c2ccccc2)c2c1oc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate?
The InChIKey is IYFSQCUNWPZIKZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C27H16Cl2N2O6/c1-35-23-10-8-17(25-19-11-16(31(33)34)7-9-22(19)36-26(23)25)24(12-18-20(28)13-30-14-21(18)29)37-27(32)15-5-3-2-4-6-15/h2-14H,1H3/b24-12+.
What are the key properties of [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate?
[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate has a molecular weight of 535.34 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate is sourced from PubChem (CID 42639796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).