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

C20H20BrNO5 — CID 6209607

IUPAC(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C20H20BrNO5/c1-12-4-6-14(7-5-12)11-27-19-16(21)8-15(10-18(19)26-3)9-17(20(24)25)22-13(2)23/h4-10H,11H2,1-3H3,(H,22,23)(H,24,25)/b17-9+
InChIKeyGSIGBXQWZXAFEY-RQZCQDPDSA-N
MW434.29 g/mol
LogP3.91
Rot. Bonds7

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

(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209607) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6209607
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C20H20BrNO5/c1-12-4-6-14(7-5-12)11-27-19-16(21)8-15(10-18(19)26-3)9-17(20(24)25)22-13(2)23/h4-10H,11H2,1-3H3,(H,22,23)(H,24,25)/b17-9+
InChIKeyGSIGBXQWZXAFEY-RQZCQDPDSA-N
XLogP3.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.91
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-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
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
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
(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-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209603
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209607) is (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is GSIGBXQWZXAFEY-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-12-4-6-14(7-5-12)11-27-19-16(21)8-15(10-18(19)26-3)9-17(20(24)25)22-13(2)23/h4-10H,11H2,1-3H3,(H,22,23)(H,24,25)/b17-9+.
What are the key properties of (E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 434.29 g/mol, XLogP of 3.91, 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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).