(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one

C23H19BrO4 — CID 71735015

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1
InChIInChI=1S/C23H19BrO4/c1-27-21-13-11-18(24)14-17(21)10-12-20(26)23-19(25)8-5-9-22(23)28-15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3/b12-10+
InChIKeyALTLGMRCJHJLHD-ZRDIBKRKSA-N
MW439.31 g/mol
LogP5.64
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one

(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 71735015) has the molecular formula C23H19BrO4 and a molecular weight of 439.31 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID71735015
Molecular FormulaC23H19BrO4
Molecular Weight439.31 g/mol
Exact Mass438.05
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1
InChIInChI=1S/C23H19BrO4/c1-27-21-13-11-18(24)14-17(21)10-12-20(26)23-19(25)8-5-9-22(23)28-15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3/b12-10+
InChIKeyALTLGMRCJHJLHD-ZRDIBKRKSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 127047361
(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134867863
(Z)-3-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 142707866
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one (CID 71735015) is (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is ALTLGMRCJHJLHD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H19BrO4/c1-27-21-13-11-18(24)14-17(21)10-12-20(26)23-19(25)8-5-9-22(23)28-15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3/b12-10+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 439.31 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71735015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).