(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C22H21IN2O3 — CID 126248750

IUPAC(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC=CCOc1c(I)cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C22H21IN2O3/c1-4-10-28-21-19(23)12-16(13-20(21)27-3)11-18(14-24)22(26)25-15(2)17-8-6-5-7-9-17/h4-9,11-13,15H,1,10H2,2-3H3,(H,25,26)/b18-11+/t15-/m0/s1
InChIKeyORBYHJBUQUUSFK-LZNAANCOSA-N
MW488.33 g/mol
LogP4.65
Rot. Bonds8

About (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126248750) has the molecular formula C22H21IN2O3 and a molecular weight of 488.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126248750
Molecular FormulaC22H21IN2O3
Molecular Weight488.33 g/mol
Exact Mass488.06
IUPAC Name(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC=CCOc1c(I)cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C22H21IN2O3/c1-4-10-28-21-19(23)12-16(13-20(21)27-3)11-18(14-24)22(26)25-15(2)17-8-6-5-7-9-17/h4-9,11-13,15H,1,10H2,2-3H3,(H,25,26)/b18-11+/t15-/m0/s1
InChIKeyORBYHJBUQUUSFK-LZNAANCOSA-N
XLogP4.65
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234492
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126247309
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248201
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126261474
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126249108
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245757
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126248750) is (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is C=CCOc1c(I)cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is ORBYHJBUQUUSFK-LZNAANCOSA-N. The full InChI is InChI=1S/C22H21IN2O3/c1-4-10-28-21-19(23)12-16(13-20(21)27-3)11-18(14-24)22(26)25-15(2)17-8-6-5-7-9-17/h4-9,11-13,15H,1,10H2,2-3H3,(H,25,26)/b18-11+/t15-/m0/s1.
What are the key properties of (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 488.33 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126248750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).