(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate

C17H14ClNO5 — CID 76856945

IUPAC(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCCOc1ccccc1OC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClNO5/c1-2-23-15-5-3-4-6-16(15)24-17(20)10-8-12-7-9-13(18)14(11-12)19(21)22/h3-11H,2H2,1H3
InChIKeyIMXOBHNIKJXCQK-UHFFFAOYSA-N
MW347.75 g/mol
LogP4.27
Rot. Bonds6

About (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate

(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 76856945) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID76856945
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCCOc1ccccc1OC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClNO5/c1-2-23-15-5-3-4-6-16(15)24-17(20)10-8-12-7-9-13(18)14(11-12)19(21)22/h3-11H,2H2,1H3
InChIKeyIMXOBHNIKJXCQK-UHFFFAOYSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 16616742
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
4-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168127
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
CID 7946441

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 76856945) is (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate is CCOc1ccccc1OC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is IMXOBHNIKJXCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-2-23-15-5-3-4-6-16(15)24-17(20)10-8-12-7-9-13(18)14(11-12)19(21)22/h3-11H,2H2,1H3.
What are the key properties of (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 347.75 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 76856945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).