[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C32H22Cl2O5 — CID 6126377

IUPAC[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C32H22Cl2O5/c1-20-31(26-18-24(14-17-30(26)38-20)37-19-21-6-3-2-4-7-21)32(36)39-23-12-10-22(11-13-23)29(35)16-15-25-27(33)8-5-9-28(25)34/h2-18H,19H2,1H3/b16-15+
InChIKeySFRVFKJJNJRLKA-FOCLMDBBSA-N
MW557.43 g/mol
LogP8.74
Rot. Bonds8

About [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 6126377) has the molecular formula C32H22Cl2O5 and a molecular weight of 557.43 g/mol. Its IUPAC name is [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
PubChem CID6126377
Molecular FormulaC32H22Cl2O5
Molecular Weight557.43 g/mol
Exact Mass556.08
IUPAC Name[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C32H22Cl2O5/c1-20-31(26-18-24(14-17-30(26)38-20)37-19-21-6-3-2-4-7-21)32(36)39-23-12-10-22(11-13-23)29(35)16-15-25-27(33)8-5-9-28(25)34/h2-18H,19H2,1H3/b16-15+
InChIKeySFRVFKJJNJRLKA-FOCLMDBBSA-N
XLogP8.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 58.74
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

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126121
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126384
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126448
[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126130
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126309
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125879
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729641
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 3493179
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The IUPAC name of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 6126377) is [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The InChIKey is SFRVFKJJNJRLKA-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H22Cl2O5/c1-20-31(26-18-24(14-17-30(26)38-20)37-19-21-6-3-2-4-7-21)32(36)39-23-12-10-22(11-13-23)29(35)16-15-25-27(33)8-5-9-28(25)34/h2-18H,19H2,1H3/b16-15+.
What are the key properties of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 557.43 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).