ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate

C14H16ClNO5 — CID 155564495

IUPACethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)c(/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C14H16ClNO5/c1-4-20-13(17)14(2,3)21-11-5-6-12(15)10(9-11)7-8-16(18)19/h5-9H,4H2,1-3H3/b8-7+
InChIKeyPAJVAZDCAOOVIW-BQYQJAHWSA-N
MW313.74 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate (PubChem CID 155564495) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate
PubChem CID155564495
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Nameethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)c(/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C14H16ClNO5/c1-4-20-13(17)14(2,3)21-11-5-6-12(15)10(9-11)7-8-16(18)19/h5-9H,4H2,1-3H3/b8-7+
InChIKeyPAJVAZDCAOOVIW-BQYQJAHWSA-N
XLogP3.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.31
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'}

Analyze ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[3-fluoro-4-[(E)-2-methoxyethenyl]phenoxy]-2-methylpropanoate
CID 153411971
ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
CID 54587554
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-[3-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylpropanoate
CID 143092770
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate (CID 155564495) is ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Cl)c(/C=C/[N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate?
The InChIKey is PAJVAZDCAOOVIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-4-20-13(17)14(2,3)21-11-5-6-12(15)10(9-11)7-8-16(18)19/h5-9H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate has a molecular weight of 313.74 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 155564495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).