3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one

C29H23ClO4 — CID 163323163

IUPAC3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C29H23ClO4/c30-24-14-11-21(12-15-24)13-16-26(31)29-27(32)17-25(33-19-22-7-3-1-4-8-22)18-28(29)34-20-23-9-5-2-6-10-23/h1-18,32H,19-20H2
InChIKeyNEIYFBKZOWUBEO-UHFFFAOYSA-N
MW470.95 g/mol
LogP7.10
Rot. Bonds9

About 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one

3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 163323163) has the molecular formula C29H23ClO4 and a molecular weight of 470.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
PubChem CID163323163
Molecular FormulaC29H23ClO4
Molecular Weight470.95 g/mol
Exact Mass470.13
IUPAC Name3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C29H23ClO4/c30-24-14-11-21(12-15-24)13-16-26(31)29-27(32)17-25(33-19-22-7-3-1-4-8-22)18-28(29)34-20-23-9-5-2-6-10-23/h1-18,32H,19-20H2
InChIKeyNEIYFBKZOWUBEO-UHFFFAOYSA-N
XLogP7.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 57.10
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

3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323175
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
CID 168806042
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
CID 101023378
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
CID 82185712

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one (CID 163323163) is 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is NEIYFBKZOWUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClO4/c30-24-14-11-21(12-15-24)13-16-26(31)29-27(32)17-25(33-19-22-7-3-1-4-8-22)18-28(29)34-20-23-9-5-2-6-10-23/h1-18,32H,19-20H2.
What are the key properties of 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 470.95 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 163323163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).