(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide

C14H15IN2O3 — CID 124658539

IUPAC(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC(C)C)cc(I)c1O
InChIInChI=1S/C14H15IN2O3/c1-8(2)17-14(19)10(7-16)4-9-5-11(15)13(18)12(6-9)20-3/h4-6,8,18H,1-3H3,(H,17,19)/b10-4-
InChIKeyVLFRPTZSRZAYIZ-WMZJFQQLSA-N
MW386.19 g/mol
LogP2.44
Rot. Bonds4

About (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide

(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 124658539) has the molecular formula C14H15IN2O3 and a molecular weight of 386.19 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID124658539
Molecular FormulaC14H15IN2O3
Molecular Weight386.19 g/mol
Exact Mass386.01
IUPAC Name(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC(C)C)cc(I)c1O
InChIInChI=1S/C14H15IN2O3/c1-8(2)17-14(19)10(7-16)4-9-5-11(15)13(18)12(6-9)20-3/h4-6,8,18H,1-3H3,(H,17,19)/b10-4-
InChIKeyVLFRPTZSRZAYIZ-WMZJFQQLSA-N
XLogP2.44
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 716864
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
CID 19184409
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 3526206
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide (CID 124658539) is (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC(C)C)cc(I)c1O.
What is the InChIKey of (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is VLFRPTZSRZAYIZ-WMZJFQQLSA-N. The full InChI is InChI=1S/C14H15IN2O3/c1-8(2)17-14(19)10(7-16)4-9-5-11(15)13(18)12(6-9)20-3/h4-6,8,18H,1-3H3,(H,17,19)/b10-4-.
What are the key properties of (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 386.19 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 124658539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).