3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid

C16H21NO4 — CID 77011373

IUPAC3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(OCC(=O)N(C)C(C)C)c(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)17(4)15(18)10-21-14-7-5-12(3)9-13(14)6-8-16(19)20/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyRGPAYCTVGBCQOL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds6

About 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid

3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 77011373) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID77011373
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(OCC(=O)N(C)C(C)C)c(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)17(4)15(18)10-21-14-7-5-12(3)9-13(14)6-8-16(19)20/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyRGPAYCTVGBCQOL-UHFFFAOYSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 77011372
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
2-[2-(ethylaminomethyl)-4-methylphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63323513

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 77011373) is 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid is Cc1ccc(OCC(=O)N(C)C(C)C)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is RGPAYCTVGBCQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)17(4)15(18)10-21-14-7-5-12(3)9-13(14)6-8-16(19)20/h5-9,11H,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).