(2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate

C23H21NO5 — CID 162670154

IUPAC(2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate
SMILESCCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)c3ccc(C#N)cc3)c2o1
InChIInChI=1S/C23H21NO5/c1-4-17-11-20(25)18-9-10-21(28-14(2)3)19(22(18)29-17)13-27-23(26)16-7-5-15(12-24)6-8-16/h5-11,14H,4,13H2,1-3H3
InChIKeyYPHFIRVAOPNMAQ-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.37
Rot. Bonds6

About (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate

(2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate (PubChem CID 162670154) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate
PubChem CID162670154
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate
SMILESCCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)c3ccc(C#N)cc3)c2o1
InChIInChI=1S/C23H21NO5/c1-4-17-11-20(25)18-9-10-21(28-14(2)3)19(22(18)29-17)13-27-23(26)16-7-5-15(12-24)6-8-16/h5-11,14H,4,13H2,1-3H3
InChIKeyYPHFIRVAOPNMAQ-UHFFFAOYSA-N
XLogP4.37
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate?
The IUPAC name of (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate (CID 162670154) is (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate.
What is the SMILES notation for (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate?
The canonical SMILES for (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate is CCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)c3ccc(C#N)cc3)c2o1.
What is the InChIKey of (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate?
The InChIKey is YPHFIRVAOPNMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-4-17-11-20(25)18-9-10-21(28-14(2)3)19(22(18)29-17)13-27-23(26)16-7-5-15(12-24)6-8-16/h5-11,14H,4,13H2,1-3H3.
What are the key properties of (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate?
(2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate has a molecular weight of 391.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-cyanobenzoate is sourced from PubChem (CID 162670154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).