methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate

C18H16ClNO4 — CID 139082024

IUPACmethyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1)COc1ccccc1/C=N/O
InChIInChI=1S/C18H16ClNO4/c1-23-18(21)15(10-13-6-8-16(19)9-7-13)12-24-17-5-3-2-4-14(17)11-20-22/h2-11,22H,12H2,1H3/b15-10+,20-11+
InChIKeyYKVLVBCWYYMXNX-ULRHBOENSA-N
MW345.78 g/mol
LogP3.78
Rot. Bonds6

About methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate

methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate (PubChem CID 139082024) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate
PubChem CID139082024
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namemethyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1)COc1ccccc1/C=N/O
InChIInChI=1S/C18H16ClNO4/c1-23-18(21)15(10-13-6-8-16(19)9-7-13)12-24-17-5-3-2-4-14(17)11-20-22/h2-11,22H,12H2,1H3/b15-10+,20-11+
InChIKeyYKVLVBCWYYMXNX-ULRHBOENSA-N
XLogP3.78
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
2-[2-(hydroxyiminomethyl)phenoxy]acetamide
CID 57365599
1-[2-[(4-chlorophenyl)iminomethyl]phenoxy]propan-2-one
CID 71070201
2-[4-chloro-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 124554760
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate
CID 175667840
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
4-chloro-N-[(Z)-(2-ethoxyphenyl)methylideneamino]aniline
CID 7992354
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 87898699

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate (CID 139082024) is methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(Cl)cc1)COc1ccccc1/C=N/O.
What is the InChIKey of methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate?
The InChIKey is YKVLVBCWYYMXNX-ULRHBOENSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-23-18(21)15(10-13-6-8-16(19)9-7-13)12-24-17-5-3-2-4-14(17)11-20-22/h2-11,22H,12H2,1H3/b15-10+,20-11+.
What are the key properties of methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate?
methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate has a molecular weight of 345.78 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chlorophenyl)-2-[[2-[(E)-hydroxyiminomethyl]phenoxy]methyl]prop-2-enoate is sourced from PubChem (CID 139082024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).