2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate

C27H31NO5 — CID 21313886

IUPAC2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate
SMILESCCOc1c(C2CC2c2ccccc2)oc2ccc(C(=O)OCCN(CC)CC)cc2c1=O
InChIInChI=1S/C27H31NO5/c1-4-28(5-2)14-15-32-27(30)19-12-13-23-22(16-19)24(29)26(31-6-3)25(33-23)21-17-20(21)18-10-8-7-9-11-18/h7-13,16,20-21H,4-6,14-15,17H2,1-3H3
InChIKeyZGUCDEFHYGLNNZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.96
Rot. Bonds10

About 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate

2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate (PubChem CID 21313886) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate
PubChem CID21313886
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate
SMILESCCOc1c(C2CC2c2ccccc2)oc2ccc(C(=O)OCCN(CC)CC)cc2c1=O
InChIInChI=1S/C27H31NO5/c1-4-28(5-2)14-15-32-27(30)19-12-13-23-22(16-19)24(29)26(31-6-3)25(33-23)21-17-20(21)18-10-8-7-9-11-18/h7-13,16,20-21H,4-6,14-15,17H2,1-3H3
InChIKeyZGUCDEFHYGLNNZ-UHFFFAOYSA-N
XLogP4.96
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
CID 12704802
ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
CID 57242658
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate
CID 57139840
2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid
CID 22818875
3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54021243
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid
CID 22818876
2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate (CID 21313886) is 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate is CCOc1c(C2CC2c2ccccc2)oc2ccc(C(=O)OCCN(CC)CC)cc2c1=O.
What is the InChIKey of 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate?
The InChIKey is ZGUCDEFHYGLNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-28(5-2)14-15-32-27(30)19-12-13-23-22(16-19)24(29)26(31-6-3)25(33-23)21-17-20(21)18-10-8-7-9-11-18/h7-13,16,20-21H,4-6,14-15,17H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate?
2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate is sourced from PubChem (CID 21313886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).