(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one

C24H21ClO4 — CID 58387418

IUPAC(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2OCc2ccccc2)cc1O
InChIInChI=1S/C24H21ClO4/c1-28-23-13-11-17(14-22(23)27)10-12-20(26)15-19-8-5-9-21(25)24(19)29-16-18-6-3-2-4-7-18/h2-14,27H,15-16H2,1H3/b12-10+
InChIKeySCLIEBQZJPDFIX-ZRDIBKRKSA-N
MW408.88 g/mol
LogP5.46
Rot. Bonds8

About (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one

(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one (PubChem CID 58387418) has the molecular formula C24H21ClO4 and a molecular weight of 408.88 g/mol. Its IUPAC name is (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
PubChem CID58387418
Molecular FormulaC24H21ClO4
Molecular Weight408.88 g/mol
Exact Mass408.11
IUPAC Name(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2OCc2ccccc2)cc1O
InChIInChI=1S/C24H21ClO4/c1-28-23-13-11-17(14-22(23)27)10-12-20(26)15-19-8-5-9-21(25)24(19)29-16-18-6-3-2-4-7-18/h2-14,27H,15-16H2,1H3/b12-10+
InChIKeySCLIEBQZJPDFIX-ZRDIBKRKSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.46
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

[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387444
N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67338115
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
CID 58387279
(E)-4-(4-fluoro-3-hydroxyphenyl)-1-(2-phenylmethoxyphenyl)but-3-en-2-one
CID 162168927
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
CID 174609796
[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387266
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
CID 58387247

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one (CID 58387418) is (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2OCc2ccccc2)cc1O.
What is the InChIKey of (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one?
The InChIKey is SCLIEBQZJPDFIX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H21ClO4/c1-28-23-13-11-17(14-22(23)27)10-12-20(26)15-19-8-5-9-21(25)24(19)29-16-18-6-3-2-4-7-18/h2-14,27H,15-16H2,1H3/b12-10+.
What are the key properties of (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one?
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one has a molecular weight of 408.88 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 58387418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).