ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate

C17H16ClNO4 — CID 54404410

IUPACethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate
SMILESCCCc1c(C(C#N)C(=O)OCC)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C17H16ClNO4/c1-3-5-11-15(20)12-8-10(18)6-7-14(12)23-16(11)13(9-19)17(21)22-4-2/h6-8,13H,3-5H2,1-2H3
InChIKeyVPQMGAUCTMWLBI-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate

ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate (PubChem CID 54404410) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate
PubChem CID54404410
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate
SMILESCCCc1c(C(C#N)C(=O)OCC)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C17H16ClNO4/c1-3-5-11-15(20)12-8-10(18)6-7-14(12)23-16(11)13(9-19)17(21)22-4-2/h6-8,13H,3-5H2,1-2H3
InChIKeyVPQMGAUCTMWLBI-UHFFFAOYSA-N
XLogP3.57
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate
CID 123979465
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate
CID 21389231
2-chloro-6-iodo-3-propylchromen-4-one
CID 23064263
ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate
CID 14112855
ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
CID 915183
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
CID 122484797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate (CID 54404410) is ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate is CCCc1c(C(C#N)C(=O)OCC)oc2ccc(Cl)cc2c1=O.
What is the InChIKey of ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate?
The InChIKey is VPQMGAUCTMWLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-3-5-11-15(20)12-8-10(18)6-7-14(12)23-16(11)13(9-19)17(21)22-4-2/h6-8,13H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate?
ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate has a molecular weight of 333.77 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate is sourced from PubChem (CID 54404410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).