3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C21H22N2O4 — CID 4313137

IUPAC3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-4-14(2)27-19-10-5-15(12-20(19)26-3)11-16(13-22)21(25)23-17-6-8-18(24)9-7-17/h5-12,14,24H,4H2,1-3H3,(H,23,25)
InChIKeyFGIFEXJNZZRQBX-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.12
Rot. Bonds7

About 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 4313137) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID4313137
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-4-14(2)27-19-10-5-15(12-20(19)26-3)11-16(13-22)21(25)23-17-6-8-18(24)9-7-17/h5-12,14,24H,4H2,1-3H3,(H,23,25)
InChIKeyFGIFEXJNZZRQBX-UHFFFAOYSA-N
XLogP4.12
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4223161
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126017316
(2S)-2-[4-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126026123
(Z)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126019467
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 4313137) is 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is CCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC.
What is the InChIKey of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is FGIFEXJNZZRQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-14(2)27-19-10-5-15(12-20(19)26-3)11-16(13-22)21(25)23-17-6-8-18(24)9-7-17/h5-12,14,24H,4H2,1-3H3,(H,23,25).
What are the key properties of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 4313137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).