3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid

C16H23NO4 — CID 77065366

IUPAC3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOCC(C)N(C)Cc1cc(OC)ccc1C=CC(=O)O
InChIInChI=1S/C16H23NO4/c1-12(11-20-3)17(2)10-14-9-15(21-4)7-5-13(14)6-8-16(18)19/h5-9,12H,10-11H2,1-4H3,(H,18,19)
InChIKeyDVWISVBBPCUUSI-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds8

About 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid

3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77065366) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID77065366
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOCC(C)N(C)Cc1cc(OC)ccc1C=CC(=O)O
InChIInChI=1S/C16H23NO4/c1-12(11-20-3)17(2)10-14-9-15(21-4)7-5-13(14)6-8-16(18)19/h5-9,12H,10-11H2,1-4H3,(H,18,19)
InChIKeyDVWISVBBPCUUSI-UHFFFAOYSA-N
XLogP2.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.26
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

3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 114060772
3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
CID 70253109
(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375301
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 77065366) is 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid is COCC(C)N(C)Cc1cc(OC)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is DVWISVBBPCUUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(11-20-3)17(2)10-14-9-15(21-4)7-5-13(14)6-8-16(18)19/h5-9,12H,10-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).