[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate

C18H18AsNO6 — CID 174664736

IUPAC[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate
SMILESCO[As](=O)(OC(=O)/C=C\c1ccccc1)c1ccc(O)cc1NC(C)=O
InChIInChI=1S/C18H18AsNO6/c1-13(21)20-17-12-15(22)9-10-16(17)19(24,25-2)26-18(23)11-8-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,20,21)/b11-8-
InChIKeyWJWFNDQSKZZDPW-FLIBITNWSA-N
MW419.27 g/mol
LogP1.83
Rot. Bonds6

About [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate

[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate (PubChem CID 174664736) has the molecular formula C18H18AsNO6 and a molecular weight of 419.27 g/mol. Its IUPAC name is [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate
PubChem CID174664736
Molecular FormulaC18H18AsNO6
Molecular Weight419.27 g/mol
Exact Mass419.04
IUPAC Name[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate
SMILESCO[As](=O)(OC(=O)/C=C\c1ccccc1)c1ccc(O)cc1NC(C)=O
InChIInChI=1S/C18H18AsNO6/c1-13(21)20-17-12-15(22)9-10-16(17)19(24,25-2)26-18(23)11-8-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,20,21)/b11-8-
InChIKeyWJWFNDQSKZZDPW-FLIBITNWSA-N
XLogP1.83
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid
CID 174961146
(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
CID 174725050
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
[dimethoxy(methyl)silyl] (E)-3-phenylprop-2-enoate
CID 175667784
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
N-[2-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 175343363

Frequently Asked Questions

What is the IUPAC name of [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate (CID 174664736) is [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate is CO[As](=O)(OC(=O)/C=C\c1ccccc1)c1ccc(O)cc1NC(C)=O.
What is the InChIKey of [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate?
The InChIKey is WJWFNDQSKZZDPW-FLIBITNWSA-N. The full InChI is InChI=1S/C18H18AsNO6/c1-13(21)20-17-12-15(22)9-10-16(17)19(24,25-2)26-18(23)11-8-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,20,21)/b11-8-.
What are the key properties of [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate?
[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate has a molecular weight of 419.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 174664736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).