(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate

C16H15BrO3 — CID 3310676

IUPAC(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate
SMILESCC(C)c1ccc(OC(=O)C=Cc2ccco2)c(Br)c1
InChIInChI=1S/C16H15BrO3/c1-11(2)12-5-7-15(14(17)10-12)20-16(18)8-6-13-4-3-9-19-13/h3-11H,1-2H3
InChIKeyNYQKFYIPNHHSGY-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.78
Rot. Bonds4

About (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate

(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate (PubChem CID 3310676) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate
PubChem CID3310676
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate
SMILESCC(C)c1ccc(OC(=O)C=Cc2ccco2)c(Br)c1
InChIInChI=1S/C16H15BrO3/c1-11(2)12-5-7-15(14(17)10-12)20-16(18)8-6-13-4-3-9-19-13/h3-11H,1-2H3
InChIKeyNYQKFYIPNHHSGY-UHFFFAOYSA-N
XLogP4.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-ylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 918034
methyl 4-[(E)-3-(furan-2-yl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 8840269
2-(2-bromo-4-propan-2-ylphenoxy)-N-(furan-2-ylmethylideneamino)acetamide
CID 1416781
(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 118554212
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 6321739
3-bromo-N'-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-methoxybenzohydrazide
CID 1191602
(2E,4E)-5-(furan-2-yl)-1-(4-propan-2-ylphenyl)penta-2,4-dien-1-one
CID 19557375

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate (CID 3310676) is (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate is CC(C)c1ccc(OC(=O)C=Cc2ccco2)c(Br)c1.
What is the InChIKey of (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate?
The InChIKey is NYQKFYIPNHHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-11(2)12-5-7-15(14(17)10-12)20-16(18)8-6-13-4-3-9-19-13/h3-11H,1-2H3.
What are the key properties of (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate?
(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate has a molecular weight of 335.20 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3310676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).