[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate

C26H23ClO5 — CID 58387444

IUPAC[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2OCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C26H23ClO5/c1-18(28)32-25-15-19(12-14-24(25)30-2)11-13-22(29)16-21-9-6-10-23(27)26(21)31-17-20-7-4-3-5-8-20/h3-15H,16-17H2,1-2H3/b13-11+
InChIKeyLEAYZANBEBLSPA-ACCUITESSA-N
MW450.92 g/mol
LogP5.68
Rot. Bonds9

About [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate

[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 58387444) has the molecular formula C26H23ClO5 and a molecular weight of 450.92 g/mol. Its IUPAC name is [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
PubChem CID58387444
Molecular FormulaC26H23ClO5
Molecular Weight450.92 g/mol
Exact Mass450.12
IUPAC Name[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2OCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C26H23ClO5/c1-18(28)32-25-15-19(12-14-24(25)30-2)11-13-22(29)16-21-9-6-10-23(27)26(21)31-17-20-7-4-3-5-8-20/h3-15H,16-17H2,1-2H3/b13-11+
InChIKeyLEAYZANBEBLSPA-ACCUITESSA-N
XLogP5.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387266
[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387303
[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387394
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
[2-methoxy-5-[2-(8-phenylmethoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 5055101
(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10816288
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate (CID 58387444) is [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2OCc2ccccc2)cc1OC(C)=O.
What is the InChIKey of [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is LEAYZANBEBLSPA-ACCUITESSA-N. The full InChI is InChI=1S/C26H23ClO5/c1-18(28)32-25-15-19(12-14-24(25)30-2)11-13-22(29)16-21-9-6-10-23(27)26(21)31-17-20-7-4-3-5-8-20/h3-15H,16-17H2,1-2H3/b13-11+.
What are the key properties of [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 450.92 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 58387444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).