prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate

C18H16BrNO5 — CID 5102110

IUPACprop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H16BrNO5/c1-3-10-24-18(22)14(11-12-4-6-13(23-2)7-5-12)20-17(21)15-8-9-16(19)25-15/h3-9,11H,1,10H2,2H3,(H,20,21)
InChIKeyPRWHXUNWCDGARZ-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.55
Rot. Bonds7

About prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate

prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 5102110) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID5102110
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Nameprop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H16BrNO5/c1-3-10-24-18(22)14(11-12-4-6-13(23-2)7-5-12)20-17(21)15-8-9-16(19)25-15/h3-9,11H,1,10H2,2H3,(H,20,21)
InChIKeyPRWHXUNWCDGARZ-UHFFFAOYSA-N
XLogP3.55
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate (CID 5102110) is prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate is C=CCOC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is PRWHXUNWCDGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-3-10-24-18(22)14(11-12-4-6-13(23-2)7-5-12)20-17(21)15-8-9-16(19)25-15/h3-9,11H,1,10H2,2H3,(H,20,21).
What are the key properties of prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 406.23 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5102110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).