(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid

C13H16ClNO3 — CID 112614363

IUPAC(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-15(2)8-9-18-13-10(6-7-12(16)17)4-3-5-11(13)14/h3-7H,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyDPTLFTKDOUIQGF-VOTSOKGWSA-N
MW269.73 g/mol
LogP2.38
Rot. Bonds6

About (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 112614363) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID112614363
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-15(2)8-9-18-13-10(6-7-12(16)17)4-3-5-11(13)14/h3-7H,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyDPTLFTKDOUIQGF-VOTSOKGWSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.38
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-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 115957095
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid
CID 142409362
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid (CID 112614363) is (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid is CN(C)CCOc1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is DPTLFTKDOUIQGF-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15(2)8-9-18-13-10(6-7-12(16)17)4-3-5-11(13)14/h3-7H,8-9H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 112614363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).