3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid

C14H16ClNO4 — CID 76939813

IUPAC3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
SMILESCCNC(=O)CCOc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-2-16-13(17)7-8-20-12-5-3-10(9-11(12)15)4-6-14(18)19/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyPIFQDFLYMMTZCL-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.34
Rot. Bonds7

About 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid

3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid (PubChem CID 76939813) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
PubChem CID76939813
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
SMILESCCNC(=O)CCOc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-2-16-13(17)7-8-20-12-5-3-10(9-11(12)15)4-6-14(18)19/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyPIFQDFLYMMTZCL-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
(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
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914549
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
CID 125487478
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid (CID 76939813) is 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid is CCNC(=O)CCOc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
The InChIKey is PIFQDFLYMMTZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-2-16-13(17)7-8-20-12-5-3-10(9-11(12)15)4-6-14(18)19/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76939813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).