(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one

C17H16O3 — CID 170661280

IUPAC(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(CO)c(CO)c1)c1ccccc1
InChIInChI=1S/C17H16O3/c18-11-15-8-6-13(10-16(15)12-19)7-9-17(20)14-4-2-1-3-5-14/h1-10,18-19H,11-12H2/b9-7+
InChIKeyBQGJXOWRWCPGLP-VQHVLOKHSA-N
MW268.31 g/mol
LogP2.57
Rot. Bonds5

About (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one

(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 170661280) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one
PubChem CID170661280
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(CO)c(CO)c1)c1ccccc1
InChIInChI=1S/C17H16O3/c18-11-15-8-6-13(10-16(15)12-19)7-9-17(20)14-4-2-1-3-5-14/h1-10,18-19H,11-12H2/b9-7+
InChIKeyBQGJXOWRWCPGLP-VQHVLOKHSA-N
XLogP2.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 57247841
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one (CID 170661280) is (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(CO)c(CO)c1)c1ccccc1.
What is the InChIKey of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is BQGJXOWRWCPGLP-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16O3/c18-11-15-8-6-13(10-16(15)12-19)7-9-17(20)14-4-2-1-3-5-14/h1-10,18-19H,11-12H2/b9-7+.
What are the key properties of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 268.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 170661280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).