(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid

C14H15Cl2NO4 — CID 43516454

IUPAC(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCNC(=O)COc1c(Cl)cc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-2-5-17-12(18)8-21-14-9(3-4-13(19)20)6-10(15)7-11(14)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyZJCUXXLBCQPGST-ONEGZZNKSA-N
MW332.18 g/mol
LogP3.00
Rot. Bonds7

About (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 43516454) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID43516454
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCNC(=O)COc1c(Cl)cc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-2-5-17-12(18)8-21-14-9(3-4-13(19)20)6-10(15)7-11(14)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyZJCUXXLBCQPGST-ONEGZZNKSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 113438774
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
CID 83040523
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
2-(2-amino-6-bromo-4-chlorophenoxy)-N-propylacetamide
CID 43379167
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid (CID 43516454) is (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid is CCCNC(=O)COc1c(Cl)cc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZJCUXXLBCQPGST-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-2-5-17-12(18)8-21-14-9(3-4-13(19)20)6-10(15)7-11(14)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18)(H,19,20)/b4-3+.
What are the key properties of (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43516454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).