ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate

C29H30O4 — CID 138980389

IUPACethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate
SMILESCCOC(=O)CCCc1cc2ccc3cccc4ccc(c1/C=C/C(=O)OC(C)(C)C)c2c34
InChIInChI=1S/C29H30O4/c1-5-32-25(30)11-7-10-21-18-22-13-12-19-8-6-9-20-14-15-24(28(22)27(19)20)23(21)16-17-26(31)33-29(2,3)4/h6,8-9,12-18H,5,7,10-11H2,1-4H3/b17-16+
InChIKeyZGCDDQPHQKMJIQ-WUKNDPDISA-N
MW442.56 g/mol
LogP6.82
Rot. Bonds7

About ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate

ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate (PubChem CID 138980389) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate
PubChem CID138980389
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Nameethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate
SMILESCCOC(=O)CCCc1cc2ccc3cccc4ccc(c1/C=C/C(=O)OC(C)(C)C)c2c34
InChIInChI=1S/C29H30O4/c1-5-32-25(30)11-7-10-21-18-22-13-12-19-8-6-9-20-14-15-24(28(22)27(19)20)23(21)16-17-26(31)33-29(2,3)4/h6,8-9,12-18H,5,7,10-11H2,1-4H3/b17-16+
InChIKeyZGCDDQPHQKMJIQ-WUKNDPDISA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate?
The IUPAC name of ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate (CID 138980389) is ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate is CCOC(=O)CCCc1cc2ccc3cccc4ccc(c1/C=C/C(=O)OC(C)(C)C)c2c34.
What is the InChIKey of ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate?
The InChIKey is ZGCDDQPHQKMJIQ-WUKNDPDISA-N. The full InChI is InChI=1S/C29H30O4/c1-5-32-25(30)11-7-10-21-18-22-13-12-19-8-6-9-20-14-15-24(28(22)27(19)20)23(21)16-17-26(31)33-29(2,3)4/h6,8-9,12-18H,5,7,10-11H2,1-4H3/b17-16+.
What are the key properties of ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate?
ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate has a molecular weight of 442.56 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyren-2-yl]butanoate is sourced from PubChem (CID 138980389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).