(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid

C21H22INO5 — CID 6209840

IUPAC(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(I)c1OCCc1ccccc1
InChIInChI=1S/C21H22INO5/c1-3-27-19-13-16(12-18(21(25)26)23-14(2)24)11-17(22)20(19)28-10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,24)(H,25,26)/b18-12+
InChIKeyFAEOWRIUFGWFIO-LDADJPATSA-N
MW495.31 g/mol
LogP3.87
Rot. Bonds9

About (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid (PubChem CID 6209840) has the molecular formula C21H22INO5 and a molecular weight of 495.31 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
PubChem CID6209840
Molecular FormulaC21H22INO5
Molecular Weight495.31 g/mol
Exact Mass495.05
IUPAC Name(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(I)c1OCCc1ccccc1
InChIInChI=1S/C21H22INO5/c1-3-27-19-13-16(12-18(21(25)26)23-14(2)24)11-17(22)20(19)28-10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,24)(H,25,26)/b18-12+
InChIKeyFAEOWRIUFGWFIO-LDADJPATSA-N
XLogP3.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4772628
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 6209660
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768213
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid (CID 6209840) is (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(I)c1OCCc1ccccc1.
What is the InChIKey of (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is FAEOWRIUFGWFIO-LDADJPATSA-N. The full InChI is InChI=1S/C21H22INO5/c1-3-27-19-13-16(12-18(21(25)26)23-14(2)24)11-17(22)20(19)28-10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,24)(H,25,26)/b18-12+.
What are the key properties of (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 495.31 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).