(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid

C16H21NO4 — CID 115957315

IUPAC(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCCN(CC)C(=O)COc1c(C)cccc1/C=C/C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-17(5-2)14(18)11-21-16-12(3)7-6-8-13(16)9-10-15(19)20/h6-10H,4-5,11H2,1-3H3,(H,19,20)/b10-9+
InChIKeyIPBRZKQQDIZXDZ-MDZDMXLPSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds7

About (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid

(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid (PubChem CID 115957315) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
PubChem CID115957315
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCCN(CC)C(=O)COc1c(C)cccc1/C=C/C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-17(5-2)14(18)11-21-16-12(3)7-6-8-13(16)9-10-15(19)20/h6-10H,4-5,11H2,1-3H3,(H,19,20)/b10-9+
InChIKeyIPBRZKQQDIZXDZ-MDZDMXLPSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.34
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-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279
N-cyclopropyl-N-ethyl-2-(2-formyl-6-methylphenoxy)acetamide
CID 112611155
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid (CID 115957315) is (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid is CCN(CC)C(=O)COc1c(C)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is IPBRZKQQDIZXDZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-17(5-2)14(18)11-21-16-12(3)7-6-8-13(16)9-10-15(19)20/h6-10H,4-5,11H2,1-3H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 115957315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).