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

C24H24O4 — CID 54101511

IUPACethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
SMILESCCCc1c(C=Cc2ccc(C)cc2)oc2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C24H24O4/c1-4-6-19-21(13-11-17-9-7-16(3)8-10-17)28-22-14-12-18(24(26)27-5-2)15-20(22)23(19)25/h7-15H,4-6H2,1-3H3
InChIKeyNAUTXMQHRSKVQQ-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.40
Rot. Bonds6

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

ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate (PubChem CID 54101511) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
PubChem CID54101511
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Nameethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
SMILESCCCc1c(C=Cc2ccc(C)cc2)oc2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C24H24O4/c1-4-6-19-21(13-11-17-9-7-16(3)8-10-17)28-22-14-12-18(24(26)27-5-2)15-20(22)23(19)25/h7-15H,4-6H2,1-3H3
InChIKeyNAUTXMQHRSKVQQ-UHFFFAOYSA-N
XLogP5.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533707
ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
CID 54066028
4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
CID 12533697
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533706
3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
CID 54461888
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
CID 57242658
4-oxo-2-(2-phenylethenyl)-3-propoxychromene-6-carboxylic acid
CID 54367638
3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54021243
ethyl 2-methyl-4-oxochromene-6-carboxylate
CID 15939970
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate
CID 2120093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate?
The IUPAC name of ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate (CID 54101511) is ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate is CCCc1c(C=Cc2ccc(C)cc2)oc2ccc(C(=O)OCC)cc2c1=O.
What is the InChIKey of ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate?
The InChIKey is NAUTXMQHRSKVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-4-6-19-21(13-11-17-9-7-16(3)8-10-17)28-22-14-12-18(24(26)27-5-2)15-20(22)23(19)25/h7-15H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate?
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate is sourced from PubChem (CID 54101511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).