3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide

C23H25ClN2O3 — CID 4242081

IUPAC3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
SMILESCCC(C)Oc1c(Cl)cc(C=C(C#N)C(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C23H25ClN2O3/c1-6-16(4)29-22-20(24)11-17(12-21(22)28-5)10-18(13-25)23(27)26-19-8-14(2)7-15(3)9-19/h7-12,16H,6H2,1-5H3,(H,26,27)
InChIKeyGUXBFLLSOGSGBQ-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.69
Rot. Bonds7

About 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide

3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide (PubChem CID 4242081) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
PubChem CID4242081
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
SMILESCCC(C)Oc1c(Cl)cc(C=C(C#N)C(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C23H25ClN2O3/c1-6-16(4)29-22-20(24)11-17(12-21(22)28-5)10-18(13-25)23(27)26-19-8-14(2)7-15(3)9-19/h7-12,16H,6H2,1-5H3,(H,26,27)
InChIKeyGUXBFLLSOGSGBQ-UHFFFAOYSA-N
XLogP5.69
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126257455
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4223161
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137
3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3843510
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide (CID 4242081) is 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide is CCC(C)Oc1c(Cl)cc(C=C(C#N)C(=O)Nc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is GUXBFLLSOGSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-6-16(4)29-22-20(24)11-17(12-21(22)28-5)10-18(13-25)23(27)26-19-8-14(2)7-15(3)9-19/h7-12,16H,6H2,1-5H3,(H,26,27).
What are the key properties of 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 412.92 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 4242081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).