ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate

C17H14ClNO3 — CID 86602399

IUPACethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)nc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14ClNO3/c1-2-22-17(21)14(10-12-8-9-15(18)19-11-12)16(20)13-6-4-3-5-7-13/h3-11H,2H2,1H3/b14-10-
InChIKeyDATMPOVCHRYHOR-UVTDQMKNSA-N
MW315.76 g/mol
LogP3.56
Rot. Bonds5

About ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate

ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate (PubChem CID 86602399) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
PubChem CID86602399
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Nameethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)nc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14ClNO3/c1-2-22-17(21)14(10-12-8-9-15(18)19-11-12)16(20)13-6-4-3-5-7-13/h3-11H,2H2,1H3/b14-10-
InChIKeyDATMPOVCHRYHOR-UVTDQMKNSA-N
XLogP3.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 69186423
ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate
CID 135039152
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 73356841
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate (CID 86602399) is ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(Cl)nc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate?
The InChIKey is DATMPOVCHRYHOR-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-2-22-17(21)14(10-12-8-9-15(18)19-11-12)16(20)13-6-4-3-5-7-13/h3-11H,2H2,1H3/b14-10-.
What are the key properties of ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate?
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate has a molecular weight of 315.76 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 86602399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).