[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate

C17H14ClNO4 — CID 174233950

IUPAC[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(/C=N/O)cc(Cl)c1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H14ClNO4/c1-22-15-10-13(11-19-21)9-14(18)17(15)23-16(20)8-7-12-5-3-2-4-6-12/h2-11,21H,1H3/b8-7+,19-11+
InChIKeyTYCZKLIZUDXANN-FIQDDSDUSA-N
MW331.76 g/mol
LogP3.78
Rot. Bonds5

About [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate

[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 174233950) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
PubChem CID174233950
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(/C=N/O)cc(Cl)c1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H14ClNO4/c1-22-15-10-13(11-19-21)9-14(18)17(15)23-16(20)8-7-12-5-3-2-4-6-12/h2-11,21H,1H3/b8-7+,19-11+
InChIKeyTYCZKLIZUDXANN-FIQDDSDUSA-N
XLogP3.78
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
CID 164824302
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
CID 164824176
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
N-[[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]methylidene]hydroxylamine
CID 22686123
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate (CID 174233950) is [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate is COc1cc(/C=N/O)cc(Cl)c1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is TYCZKLIZUDXANN-FIQDDSDUSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-22-15-10-13(11-19-21)9-14(18)17(15)23-16(20)8-7-12-5-3-2-4-6-12/h2-11,21H,1H3/b8-7+,19-11+.
What are the key properties of [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate?
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 331.76 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 174233950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).