3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C14H13ClN2O4 — CID 76914549

IUPAC3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCCNC(=O)COc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H13ClN2O4/c15-11-8-10(3-5-14(19)20)2-4-12(11)21-9-13(18)17-7-1-6-16/h2-5,8H,1,7,9H2,(H,17,18)(H,19,20)
InChIKeyZLACTYZVFCFIPH-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.85
Rot. Bonds7

About 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 76914549) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID76914549
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCCNC(=O)COc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H13ClN2O4/c15-11-8-10(3-5-14(19)20)2-4-12(11)21-9-13(18)17-7-1-6-16/h2-5,8H,1,7,9H2,(H,17,18)(H,19,20)
InChIKeyZLACTYZVFCFIPH-UHFFFAOYSA-N
XLogP1.85
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 76914549) is 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is N#CCCNC(=O)COc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZLACTYZVFCFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c15-11-8-10(3-5-14(19)20)2-4-12(11)21-9-13(18)17-7-1-6-16/h2-5,8H,1,7,9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 308.72 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76914549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).