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

C14H19NO4 — CID 42184884

IUPAC(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCCN(C)C
InChIInChI=1S/C14H19NO4/c1-15(2)9-10-19-14-11(7-8-13(16)17)5-4-6-12(14)18-3/h4-8H,9-10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyVISHHNJDIDIETQ-BQYQJAHWSA-N
MW265.31 g/mol
LogP1.73
Rot. Bonds7

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

(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 42184884) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID42184884
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCCN(C)C
InChIInChI=1S/C14H19NO4/c1-15(2)9-10-19-14-11(7-8-13(16)17)5-4-6-12(14)18-3/h4-8H,9-10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyVISHHNJDIDIETQ-BQYQJAHWSA-N
XLogP1.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 42184884) is (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cccc(/C=C/C(=O)O)c1OCCN(C)C.
What is the InChIKey of (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is VISHHNJDIDIETQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(2)9-10-19-14-11(7-8-13(16)17)5-4-6-12(14)18-3/h4-8H,9-10H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 42184884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).