ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate

C29H28O10 — CID 154133959

IUPACethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(OCCCCCOc3ccc4oc(C(=O)OCC)cc(=O)c4c3)ccc2o1
InChIInChI=1S/C29H28O10/c1-3-34-28(32)26-16-22(30)20-14-18(8-10-24(20)38-26)36-12-6-5-7-13-37-19-9-11-25-21(15-19)23(31)17-27(39-25)29(33)35-4-2/h8-11,14-17H,3-7,12-13H2,1-2H3
InChIKeyZLAPMSVUFSXCNX-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.88
Rot. Bonds12

About ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate

ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate (PubChem CID 154133959) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
PubChem CID154133959
Molecular FormulaC29H28O10
Molecular Weight536.53 g/mol
Exact Mass536.17
IUPAC Nameethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(OCCCCCOc3ccc4oc(C(=O)OCC)cc(=O)c4c3)ccc2o1
InChIInChI=1S/C29H28O10/c1-3-34-28(32)26-16-22(30)20-14-18(8-10-24(20)38-26)36-12-6-5-7-13-37-19-9-11-25-21(15-19)23(31)17-27(39-25)29(33)35-4-2/h8-11,14-17H,3-7,12-13H2,1-2H3
InChIKeyZLAPMSVUFSXCNX-UHFFFAOYSA-N
XLogP4.88
TPSA131.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate (CID 154133959) is ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(OCCCCCOc3ccc4oc(C(=O)OCC)cc(=O)c4c3)ccc2o1.
What is the InChIKey of ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate?
The InChIKey is ZLAPMSVUFSXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O10/c1-3-34-28(32)26-16-22(30)20-14-18(8-10-24(20)38-26)36-12-6-5-7-13-37-19-9-11-25-21(15-19)23(31)17-27(39-25)29(33)35-4-2/h8-11,14-17H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate?
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate has a molecular weight of 536.53 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 154133959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).