(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

C19H17BrINO5 — CID 6209725

IUPAC(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C19H17BrINO5/c1-11(23)22-16(19(24)25)8-13-7-15(20)18(17(9-13)26-2)27-10-12-3-5-14(21)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)/b16-8+
InChIKeyIZBDYQGYDZTGNK-LZYBPNLTSA-N
MW546.16 g/mol
LogP4.20
Rot. Bonds7

About (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 6209725) has the molecular formula C19H17BrINO5 and a molecular weight of 546.16 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID6209725
Molecular FormulaC19H17BrINO5
Molecular Weight546.16 g/mol
Exact Mass544.93
IUPAC Name(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C19H17BrINO5/c1-11(23)22-16(19(24)25)8-13-7-15(20)18(17(9-13)26-2)27-10-12-3-5-14(21)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)/b16-8+
InChIKeyIZBDYQGYDZTGNK-LZYBPNLTSA-N
XLogP4.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.16
LogP ≤ 54.20
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

(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768072
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6388664
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (CID 6209725) is (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1ccc(I)cc1.
What is the InChIKey of (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is IZBDYQGYDZTGNK-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H17BrINO5/c1-11(23)22-16(19(24)25)8-13-7-15(20)18(17(9-13)26-2)27-10-12-3-5-14(21)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)/b16-8+.
What are the key properties of (E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 546.16 g/mol, XLogP of 4.20, 7 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-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6209725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).