3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid

C16H19NO4 — CID 77062949

IUPAC3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCC(C)(C)C#N
InChIInChI=1S/C16H19NO4/c1-16(2,11-17)8-9-21-14-10-12(5-7-15(18)19)4-6-13(14)20-3/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyXFRMOVBRKCKWNA-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.11
Rot. Bonds7

About 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid

3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 77062949) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID77062949
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCC(C)(C)C#N
InChIInChI=1S/C16H19NO4/c1-16(2,11-17)8-9-21-14-10-12(5-7-15(18)19)4-6-13(14)20-3/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyXFRMOVBRKCKWNA-UHFFFAOYSA-N
XLogP3.11
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.11
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-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22685096
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid (CID 77062949) is 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCCC(C)(C)C#N.
What is the InChIKey of 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is XFRMOVBRKCKWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,11-17)8-9-21-14-10-12(5-7-15(18)19)4-6-13(14)20-3/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid?
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77062949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).