(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C14H13ClN2O4 — CID 114321133

IUPAC(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCCNC(=O)COc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C14H13ClN2O4/c15-11-3-1-4-12(10(11)5-6-14(19)20)21-9-13(18)17-8-2-7-16/h1,3-6H,2,8-9H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyCGWSPAIDGGFGSK-AATRIKPKSA-N
MW308.72 g/mol
LogP1.85
Rot. Bonds7

About (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 114321133) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID114321133
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCCNC(=O)COc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C14H13ClN2O4/c15-11-3-1-4-12(10(11)5-6-14(19)20)21-9-13(18)17-8-2-7-16/h1,3-6H,2,8-9H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyCGWSPAIDGGFGSK-AATRIKPKSA-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-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914549
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956984
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 114321133) is (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is N#CCCNC(=O)COc1cccc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is CGWSPAIDGGFGSK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c15-11-3-1-4-12(10(11)5-6-14(19)20)21-9-13(18)17-8-2-7-16/h1,3-6H,2,8-9H2,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-[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 (E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114321133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).