ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate

C29H28O7 — CID 142642799

IUPACethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cccc(OOCc3ccc(OCCCCc4ccccc4)cc3)c2o1
InChIInChI=1S/C29H28O7/c1-2-32-29(31)27-19-25(30)24-12-8-13-26(28(24)35-27)36-34-20-22-14-16-23(17-15-22)33-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,2,6-7,11,18,20H2,1H3
InChIKeyLHXCCSUCEZHSFQ-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.88
Rot. Bonds12

About ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate

ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate (PubChem CID 142642799) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate
PubChem CID142642799
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Nameethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cccc(OOCc3ccc(OCCCCc4ccccc4)cc3)c2o1
InChIInChI=1S/C29H28O7/c1-2-32-29(31)27-19-25(30)24-12-8-13-26(28(24)35-27)36-34-20-22-14-16-23(17-15-22)33-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,2,6-7,11,18,20H2,1H3
InChIKeyLHXCCSUCEZHSFQ-UHFFFAOYSA-N
XLogP5.88
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
CID 22924435
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
ethyl 4-oxo-8-[[4-(2-quinolin-2-ylethoxy)phenoxy]methyl]chromene-2-carboxylate
CID 67903375
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
ethyl 4-oxo-8-[[2-(3-phenylpropyl)-3H-1-benzofuran-2-carbonyl]amino]chromene-2-carboxylate
CID 57238247
pentyl 4-oxochromene-2-carboxylate
CID 141077364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate?
The IUPAC name of ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate (CID 142642799) is ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cccc(OOCc3ccc(OCCCCc4ccccc4)cc3)c2o1.
What is the InChIKey of ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate?
The InChIKey is LHXCCSUCEZHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-2-32-29(31)27-19-25(30)24-12-8-13-26(28(24)35-27)36-34-20-22-14-16-23(17-15-22)33-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,2,6-7,11,18,20H2,1H3.
What are the key properties of ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate?
ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate is sourced from PubChem (CID 142642799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).