(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid

C14H18ClNO3 — CID 114858292

IUPAC(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CCOC)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-16(8-9-19-2)13-10-12(15)6-4-11(13)5-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)/b7-5+
InChIKeyLMOYRIYAIFXLNX-FNORWQNLSA-N
MW283.76 g/mol
LogP2.91
Rot. Bonds7

About (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858292) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
PubChem CID114858292
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CCOC)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-16(8-9-19-2)13-10-12(15)6-4-11(13)5-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)/b7-5+
InChIKeyLMOYRIYAIFXLNX-FNORWQNLSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
2-[bis(2-methoxyethyl)amino]-5-chlorobenzamide
CID 139902291
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid (CID 114858292) is (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid is CCN(CCOC)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is LMOYRIYAIFXLNX-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-16(8-9-19-2)13-10-12(15)6-4-11(13)5-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 283.76 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).