ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate

C13H16ClNO3 — CID 18370564

IUPACethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
SMILESCCOC(=O)/C(CCCc1cccc(Cl)c1)=N/O
InChIInChI=1S/C13H16ClNO3/c1-2-18-13(16)12(15-17)8-4-6-10-5-3-7-11(14)9-10/h3,5,7,9,17H,2,4,6,8H2,1H3/b15-12+
InChIKeyBGMBXJOGFKQSMN-NTCAYCPXSA-N
MW269.73 g/mol
LogP3.06
Rot. Bonds6

About ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate

ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate (PubChem CID 18370564) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate.

Molecular Properties

Compound Nameethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
PubChem CID18370564
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
SMILESCCOC(=O)/C(CCCc1cccc(Cl)c1)=N/O
InChIInChI=1S/C13H16ClNO3/c1-2-18-13(16)12(15-17)8-4-6-10-5-3-7-11(14)9-10/h3,5,7,9,17H,2,4,6,8H2,1H3/b15-12+
InChIKeyBGMBXJOGFKQSMN-NTCAYCPXSA-N
XLogP3.06
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

ethyl (2E)-2-hydroxyimino-5-(3-methoxyphenyl)pentanoate
CID 18370792
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
6-(3-chlorophenyl)hexan-3-one
CID 64520537
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370132
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate?
The IUPAC name of ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate (CID 18370564) is ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate.
What is the SMILES notation for ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate?
The canonical SMILES for ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate is CCOC(=O)/C(CCCc1cccc(Cl)c1)=N/O.
What is the InChIKey of ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate?
The InChIKey is BGMBXJOGFKQSMN-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-18-13(16)12(15-17)8-4-6-10-5-3-7-11(14)9-10/h3,5,7,9,17H,2,4,6,8H2,1H3/b15-12+.
What are the key properties of ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate?
ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate has a molecular weight of 269.73 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate is sourced from PubChem (CID 18370564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).