[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate

C16H11Cl2NO5 — CID 52949600

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H11Cl2NO5/c1-23-15-6-10(4-5-19(21)22)2-3-14(15)24-16(20)11-7-12(17)9-13(18)8-11/h2-9H,1H3/b5-4+
InChIKeyHKKGWGGWCLEEGR-SNAWJCMRSA-N
MW368.17 g/mol
LogP4.47
Rot. Bonds5

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate (PubChem CID 52949600) has the molecular formula C16H11Cl2NO5 and a molecular weight of 368.17 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
PubChem CID52949600
Molecular FormulaC16H11Cl2NO5
Molecular Weight368.17 g/mol
Exact Mass367.00
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H11Cl2NO5/c1-23-15-6-10(4-5-19(21)22)2-3-14(15)24-16(20)11-7-12(17)9-13(18)8-11/h2-9H,1H3/b5-4+
InChIKeyHKKGWGGWCLEEGR-SNAWJCMRSA-N
XLogP4.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 19170834
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate (CID 52949600) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate?
The InChIKey is HKKGWGGWCLEEGR-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H11Cl2NO5/c1-23-15-6-10(4-5-19(21)22)2-3-14(15)24-16(20)11-7-12(17)9-13(18)8-11/h2-9H,1H3/b5-4+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate has a molecular weight of 368.17 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 52949600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).