[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate

C19H18ClNO6 — CID 19170834

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)C(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C19H18ClNO6/c1-12-10-15(20)5-7-16(12)26-13(2)19(22)27-17-6-4-14(8-9-21(23)24)11-18(17)25-3/h4-11,13H,1-3H3/b9-8+
InChIKeyWRCQUWWKQWWJRE-CMDGGOBGSA-N
MW391.81 g/mol
LogP4.28
Rot. Bonds7

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 19170834) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID19170834
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)C(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C19H18ClNO6/c1-12-10-15(20)5-7-16(12)26-13(2)19(22)27-17-6-4-14(8-9-21(23)24)11-18(17)25-3/h4-11,13H,1-3H3/b9-8+
InChIKeyWRCQUWWKQWWJRE-CMDGGOBGSA-N
XLogP4.28
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221605
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate (CID 19170834) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)C(C)Oc1ccc(Cl)cc1C.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is WRCQUWWKQWWJRE-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-12-10-15(20)5-7-16(12)26-13(2)19(22)27-17-6-4-14(8-9-21(23)24)11-18(17)25-3/h4-11,13H,1-3H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 391.81 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 19170834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).