2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

C19H18BrNO5 — CID 4768267

IUPAC2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C19H18BrNO5/c1-12(22)21-16(19(23)24)9-13-6-7-17(18(10-13)25-2)26-11-14-4-3-5-15(20)8-14/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIKLYYUXUBUKKAI-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.60
Rot. Bonds7

About 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 4768267) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID4768267
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C19H18BrNO5/c1-12(22)21-16(19(23)24)9-13-6-7-17(18(10-13)25-2)26-11-14-4-3-5-15(20)8-14/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIKLYYUXUBUKKAI-UHFFFAOYSA-N
XLogP3.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.60
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-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747
(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209603
2-acetamido-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768018
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 4768267) is 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C=C(NC(C)=O)C(=O)O)ccc1OCc1cccc(Br)c1.
What is the InChIKey of 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is IKLYYUXUBUKKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-12(22)21-16(19(23)24)9-13-6-7-17(18(10-13)25-2)26-11-14-4-3-5-15(20)8-14/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 420.26 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4768267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).