ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate

C25H26O4 — CID 57242658

IUPACethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
SMILESCCCc1c(C2CC2c2cccc(C)c2)oc2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C25H26O4/c1-4-7-18-23(26)21-13-17(25(27)28-5-2)10-11-22(21)29-24(18)20-14-19(20)16-9-6-8-15(3)12-16/h6,8-13,19-20H,4-5,7,14H2,1-3H3
InChIKeyIRHPUGQSHYJKPX-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.50
Rot. Bonds6

About ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate

ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate (PubChem CID 57242658) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
PubChem CID57242658
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Nameethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
SMILESCCCc1c(C2CC2c2cccc(C)c2)oc2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C25H26O4/c1-4-7-18-23(26)21-13-17(25(27)28-5-2)10-11-22(21)29-24(18)20-14-19(20)16-9-6-8-15(3)12-16/h6,8-13,19-20H,4-5,7,14H2,1-3H3
InChIKeyIRHPUGQSHYJKPX-UHFFFAOYSA-N
XLogP5.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate
CID 21313886
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
CID 12704802
ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
CID 54066028
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533706
3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid
CID 22818876
ethyl 2-methyl-4-oxochromene-6-carboxylate
CID 15939970
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid
CID 22818875
ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate
CID 67784624
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate?
The IUPAC name of ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate (CID 57242658) is ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate is CCCc1c(C2CC2c2cccc(C)c2)oc2ccc(C(=O)OCC)cc2c1=O.
What is the InChIKey of ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate?
The InChIKey is IRHPUGQSHYJKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-4-7-18-23(26)21-13-17(25(27)28-5-2)10-11-22(21)29-24(18)20-14-19(20)16-9-6-8-15(3)12-16/h6,8-13,19-20H,4-5,7,14H2,1-3H3.
What are the key properties of ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate?
ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate is sourced from PubChem (CID 57242658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).