(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one

C26H23ClO3 — CID 70681862

IUPAC(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
SMILESCC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2O1
InChIInChI=1S/C26H23ClO3/c1-26(2)16-22-24(29-17-19-6-4-3-5-7-19)15-13-21(25(22)30-26)23(28)14-10-18-8-11-20(27)12-9-18/h3-15H,16-17H2,1-2H3/b14-10+
InChIKeyAHAAJQIHUFILPR-GXDHUFHOSA-N
MW418.92 g/mol
LogP6.53
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one (PubChem CID 70681862) has the molecular formula C26H23ClO3 and a molecular weight of 418.92 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
PubChem CID70681862
Molecular FormulaC26H23ClO3
Molecular Weight418.92 g/mol
Exact Mass418.13
IUPAC Name(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
SMILESCC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2O1
InChIInChI=1S/C26H23ClO3/c1-26(2)16-22-24(29-17-19-6-4-3-5-7-19)15-13-21(25(22)30-26)23(28)14-10-18-8-11-20(27)12-9-18/h3-15H,16-17H2,1-2H3/b14-10+
InChIKeyAHAAJQIHUFILPR-GXDHUFHOSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 70692430
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987782
3-(3-chlorophenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 2780937
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987752
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 6479089
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one (CID 70681862) is (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one is CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2O1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
The InChIKey is AHAAJQIHUFILPR-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H23ClO3/c1-26(2)16-22-24(29-17-19-6-4-3-5-7-19)15-13-21(25(22)30-26)23(28)14-10-18-8-11-20(27)12-9-18/h3-15H,16-17H2,1-2H3/b14-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one has a molecular weight of 418.92 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one is sourced from PubChem (CID 70681862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).