[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate

C21H19ClN2O6 — CID 15525692

IUPAC[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate
SMILESCCOC(=O)/C(=C\N/C(=C\OC(=O)c1ccc(Cl)cc1)C(=O)OC)c1ccccn1
InChIInChI=1S/C21H19ClN2O6/c1-3-29-20(26)16(17-6-4-5-11-23-17)12-24-18(21(27)28-2)13-30-19(25)14-7-9-15(22)10-8-14/h4-13,24H,3H2,1-2H3/b16-12-,18-13-
InChIKeyNFUDWZFISNDNPT-QKMFDWEGSA-N
MW430.84 g/mol
LogP3.10
Rot. Bonds8

About [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate

[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate (PubChem CID 15525692) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate
PubChem CID15525692
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate
SMILESCCOC(=O)/C(=C\N/C(=C\OC(=O)c1ccc(Cl)cc1)C(=O)OC)c1ccccn1
InChIInChI=1S/C21H19ClN2O6/c1-3-29-20(26)16(17-6-4-5-11-23-17)12-24-18(21(27)28-2)13-30-19(25)14-7-9-15(22)10-8-14/h4-13,24H,3H2,1-2H3/b16-12-,18-13-
InChIKeyNFUDWZFISNDNPT-QKMFDWEGSA-N
XLogP3.10
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[[(E)-1-anilino-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 10861504
ethyl (Z)-3-[[(Z)-1-(4-fluoroanilino)-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 101123648
ethyl pyridine-2-carboxylate
CID 17307
ethyl (2Z)-2-hydroxyimino-2-(pyridine-2-carbonylamino)acetate
CID 172551439
ethyl (E)-3-[(7-methyl-2,5-dioxopyrano[3,2-c]pyran-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
CID 11079108
ethyl 2-(4-chlorophenyl)-3-piperazin-1-ylprop-2-enoate
CID 56625336
ethyl (Z)-2-(4-chlorophenyl)-3-(4-hydroxyanilino)prop-2-enoate
CID 25111015
propyl 4-(pyridine-2-carbonylamino)benzoate
CID 17353106
2-methylprop-1-enyl 4-chlorobenzoate
CID 10703694
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
CID 23245161
2-[(Z)-1-(4-chlorophenyl)pent-1-enyl]pyridine
CID 121005200

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate?
The IUPAC name of [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate (CID 15525692) is [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate.
What is the SMILES notation for [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate?
The canonical SMILES for [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate is CCOC(=O)/C(=C\N/C(=C\OC(=O)c1ccc(Cl)cc1)C(=O)OC)c1ccccn1.
What is the InChIKey of [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate?
The InChIKey is NFUDWZFISNDNPT-QKMFDWEGSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-3-29-20(26)16(17-6-4-5-11-23-17)12-24-18(21(27)28-2)13-30-19(25)14-7-9-15(22)10-8-14/h4-13,24H,3H2,1-2H3/b16-12-,18-13-.
What are the key properties of [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate?
[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate has a molecular weight of 430.84 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate is sourced from PubChem (CID 15525692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).