ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C16H18INO4 — CID 50883487

IUPACethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(I)c(OC(C)C)c(OC)c1
InChIInChI=1S/C16H18INO4/c1-5-21-16(19)12(9-18)6-11-7-13(17)15(22-10(2)3)14(8-11)20-4/h6-8,10H,5H2,1-4H3/b12-6+
InChIKeyPUEMHSXVXZCGQZ-WUXMJOGZSA-N
MW415.23 g/mol
LogP3.56
Rot. Bonds6

About ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 50883487) has the molecular formula C16H18INO4 and a molecular weight of 415.23 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID50883487
Molecular FormulaC16H18INO4
Molecular Weight415.23 g/mol
Exact Mass415.03
IUPAC Nameethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(I)c(OC(C)C)c(OC)c1
InChIInChI=1S/C16H18INO4/c1-5-21-16(19)12(9-18)6-11-7-13(17)15(22-10(2)3)14(8-11)20-4/h6-8,10H,5H2,1-4H3/b12-6+
InChIKeyPUEMHSXVXZCGQZ-WUXMJOGZSA-N
XLogP3.56
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
CID 126195442
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 50883487) is ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc(I)c(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is PUEMHSXVXZCGQZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H18INO4/c1-5-21-16(19)12(9-18)6-11-7-13(17)15(22-10(2)3)14(8-11)20-4/h6-8,10H,5H2,1-4H3/b12-6+.
What are the key properties of ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 415.23 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 50883487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).