(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid

C15H19NO4 — CID 115957323

IUPAC(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCCC(=O)N(C)C
InChIInChI=1S/C15H19NO4/c1-11-5-4-6-12(7-8-14(18)19)15(11)20-10-9-13(17)16(2)3/h4-8H,9-10H2,1-3H3,(H,18,19)/b8-7+
InChIKeyJBRMZHCJJNQSQH-BQYQJAHWSA-N
MW277.32 g/mol
LogP1.95
Rot. Bonds6

About (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid

(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid (PubChem CID 115957323) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
PubChem CID115957323
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCCC(=O)N(C)C
InChIInChI=1S/C15H19NO4/c1-11-5-4-6-12(7-8-14(18)19)15(11)20-10-9-13(17)16(2)3/h4-8H,9-10H2,1-3H3,(H,18,19)/b8-7+
InChIKeyJBRMZHCJJNQSQH-BQYQJAHWSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.95
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-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957315
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid (CID 115957323) is (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid is Cc1cccc(/C=C/C(=O)O)c1OCCC(=O)N(C)C.
What is the InChIKey of (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is JBRMZHCJJNQSQH-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-5-4-6-12(7-8-14(18)19)15(11)20-10-9-13(17)16(2)3/h4-8H,9-10H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 115957323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).