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

C20H20BrNO5 — CID 4768072

IUPAC2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C20H20BrNO5/c1-12-6-4-5-7-15(12)11-27-19-16(21)8-14(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)
InChIKeyDVYHJROZGYVRMH-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.91
Rot. Bonds7

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

2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4768072) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID4768072
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C20H20BrNO5/c1-12-6-4-5-7-15(12)11-27-19-16(21)8-14(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)
InChIKeyDVYHJROZGYVRMH-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
(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-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
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 4768072) is 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(C=C(NC(C)=O)C(=O)O)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DVYHJROZGYVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-12-6-4-5-7-15(12)11-27-19-16(21)8-14(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).
What are the key properties of 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
2-acetamido-3-[3-bromo-5-methoxy-4-[(2-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 2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4768072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).