1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one

C29H24O5 — CID 139808020

IUPAC1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1OCc1ccccc1)c1ccc(O)cc1OCc1ccccc1
InChIInChI=1S/C29H24O5/c30-24-13-11-23(28(17-24)33-19-21-7-3-1-4-8-21)12-16-27(32)26-15-14-25(31)18-29(26)34-20-22-9-5-2-6-10-22/h1-18,30-31H,19-20H2
InChIKeyXTZHUHMRFNVNMX-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.15
Rot. Bonds9

About 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one

1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 139808020) has the molecular formula C29H24O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID139808020
Molecular FormulaC29H24O5
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1OCc1ccccc1)c1ccc(O)cc1OCc1ccccc1
InChIInChI=1S/C29H24O5/c30-24-13-11-23(28(17-24)33-19-21-7-3-1-4-8-21)12-16-27(32)26-15-14-25(31)18-29(26)34-20-22-9-5-2-6-10-22/h1-18,30-31H,19-20H2
InChIKeyXTZHUHMRFNVNMX-UHFFFAOYSA-N
XLogP6.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826410
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one (CID 139808020) is 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1OCc1ccccc1)c1ccc(O)cc1OCc1ccccc1.
What is the InChIKey of 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is XTZHUHMRFNVNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O5/c30-24-13-11-23(28(17-24)33-19-21-7-3-1-4-8-21)12-16-27(32)26-15-14-25(31)18-29(26)34-20-22-9-5-2-6-10-22/h1-18,30-31H,19-20H2.
What are the key properties of 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one?
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 452.51 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139808020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).