(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid

C15H16ClNO4 — CID 114321206

IUPAC(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCCC(=O)NC1CC1
InChIInChI=1S/C15H16ClNO4/c16-12-2-1-3-13(11(12)6-7-15(19)20)21-9-8-14(18)17-10-4-5-10/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)(H,19,20)/b7-6+
InChIKeyBGWHKHCSZYQIJH-VOTSOKGWSA-N
MW309.75 g/mol
LogP2.49
Rot. Bonds7

About (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid (PubChem CID 114321206) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
PubChem CID114321206
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCCC(=O)NC1CC1
InChIInChI=1S/C15H16ClNO4/c16-12-2-1-3-13(11(12)6-7-15(19)20)21-9-8-14(18)17-10-4-5-10/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)(H,19,20)/b7-6+
InChIKeyBGWHKHCSZYQIJH-VOTSOKGWSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[2-chloro-6-[3-(cyclopropylamino)-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-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
2-[2-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]acetic acid
CID 80740402
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
3-(2,3-dimethylphenoxy)-N-(4-hydroxycyclohexyl)propanamide
CID 43417399
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133
N-cyclopentyl-3-(2,3-dimethylphenoxy)propanamide
CID 60737583
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid (CID 114321206) is (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1OCCC(=O)NC1CC1.
What is the InChIKey of (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
The InChIKey is BGWHKHCSZYQIJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-12-2-1-3-13(11(12)6-7-15(19)20)21-9-8-14(18)17-10-4-5-10/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114321206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).