(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid

C15H18BrNO5 — CID 6209528

IUPAC(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCC
InChIInChI=1S/C15H18BrNO5/c1-4-21-13-8-10(6-11(16)14(13)22-5-2)7-12(15(19)20)17-9(3)18/h6-8H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b12-7+
InChIKeyIVOCLEYDOREJOJ-KPKJPENVSA-N
MW372.22 g/mol
LogP2.81
Rot. Bonds7

About (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid

(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid (PubChem CID 6209528) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
PubChem CID6209528
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCC
InChIInChI=1S/C15H18BrNO5/c1-4-21-13-8-10(6-11(16)14(13)22-5-2)7-12(15(19)20)17-9(3)18/h6-8H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b12-7+
InChIKeyIVOCLEYDOREJOJ-KPKJPENVSA-N
XLogP2.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 6209763
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
(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
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768072
(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid (CID 6209528) is (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCC.
What is the InChIKey of (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid?
The InChIKey is IVOCLEYDOREJOJ-KPKJPENVSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-4-21-13-8-10(6-11(16)14(13)22-5-2)7-12(15(19)20)17-9(3)18/h6-8H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b12-7+.
What are the key properties of (E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid has a molecular weight of 372.22 g/mol, XLogP of 2.81, 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-4,5-diethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 6209528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).