(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one

C21H17BrO3 — CID 19558908

IUPAC(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc3cc(Br)ccc3c2)o1)C1CC1
InChIInChI=1S/C21H17BrO3/c22-17-5-3-16-12-19(6-4-15(16)11-17)24-13-20-8-7-18(25-20)9-10-21(23)14-1-2-14/h3-12,14H,1-2,13H2/b10-9+
InChIKeyNDNJFUSHMJZIDC-MDZDMXLPSA-N
MW397.27 g/mol
LogP5.77
Rot. Bonds6

About (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one

(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one (PubChem CID 19558908) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one
PubChem CID19558908
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc3cc(Br)ccc3c2)o1)C1CC1
InChIInChI=1S/C21H17BrO3/c22-17-5-3-16-12-19(6-4-15(16)11-17)24-13-20-8-7-18(25-20)9-10-21(23)14-1-2-14/h3-12,14H,1-2,13H2/b10-9+
InChIKeyNDNJFUSHMJZIDC-MDZDMXLPSA-N
XLogP5.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4776110
(Z)-1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19581037
(E)-1-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558842
(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543105
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-1-cyclopropyl-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558880
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]propan-1-amine
CID 170878748
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562801
(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558685
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one (CID 19558908) is (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc3cc(Br)ccc3c2)o1)C1CC1.
What is the InChIKey of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one?
The InChIKey is NDNJFUSHMJZIDC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-17-5-3-16-12-19(6-4-15(16)11-17)24-13-20-8-7-18(25-20)9-10-21(23)14-1-2-14/h3-12,14H,1-2,13H2/b10-9+.
What are the key properties of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one?
(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one has a molecular weight of 397.27 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-cyclopropylprop-2-en-1-one is sourced from PubChem (CID 19558908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).