[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate

C22H17ClO3 — CID 19171170

IUPAC[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClO3/c1-25-21-15-17(8-7-16-5-3-2-4-6-16)9-14-20(21)26-22(24)18-10-12-19(23)13-11-18/h2-15H,1H3/b8-7+
InChIKeyNKSDWTJOKTVQAE-BQYQJAHWSA-N
MW364.83 g/mol
LogP5.74
Rot. Bonds5

About [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate (PubChem CID 19171170) has the molecular formula C22H17ClO3 and a molecular weight of 364.83 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
PubChem CID19171170
Molecular FormulaC22H17ClO3
Molecular Weight364.83 g/mol
Exact Mass364.09
IUPAC Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClO3/c1-25-21-15-17(8-7-16-5-3-2-4-6-16)9-14-20(21)26-22(24)18-10-12-19(23)13-11-18/h2-15H,1H3/b8-7+
InChIKeyNKSDWTJOKTVQAE-BQYQJAHWSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate (CID 19171170) is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate is COc1cc(/C=C/c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate?
The InChIKey is NKSDWTJOKTVQAE-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H17ClO3/c1-25-21-15-17(8-7-16-5-3-2-4-6-16)9-14-20(21)26-22(24)18-10-12-19(23)13-11-18/h2-15H,1H3/b8-7+.
What are the key properties of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate has a molecular weight of 364.83 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19171170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).