ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate

C35H39NO6 — CID 10370780

IUPACethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCCCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)cc2o1
InChIInChI=1S/C35H39NO6/c1-2-39-35(38)33-25-31(37)30-17-16-29(24-32(30)42-33)40-23-11-5-10-20-36-21-18-28(19-22-36)41-34(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-4,6-9,12-17,24-25,28,34H,2,5,10-11,18-23H2,1H3
InChIKeyFTXCAPZXTSMJTG-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.79
Rot. Bonds13

About ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate

ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate (PubChem CID 10370780) has the molecular formula C35H39NO6 and a molecular weight of 569.70 g/mol. Its IUPAC name is ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate
PubChem CID10370780
Molecular FormulaC35H39NO6
Molecular Weight569.70 g/mol
Exact Mass569.28
IUPAC Nameethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCCCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)cc2o1
InChIInChI=1S/C35H39NO6/c1-2-39-35(38)33-25-31(37)30-17-16-29(24-32(30)42-33)40-23-11-5-10-20-36-21-18-28(19-22-36)41-34(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-4,6-9,12-17,24-25,28,34H,2,5,10-11,18-23H2,1H3
InChIKeyFTXCAPZXTSMJTG-UHFFFAOYSA-N
XLogP6.79
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate (CID 10370780) is ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(OCCCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)cc2o1.
What is the InChIKey of ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate?
The InChIKey is FTXCAPZXTSMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6/c1-2-39-35(38)33-25-31(37)30-17-16-29(24-32(30)42-33)40-23-11-5-10-20-36-21-18-28(19-22-36)41-34(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-4,6-9,12-17,24-25,28,34H,2,5,10-11,18-23H2,1H3.
What are the key properties of ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate?
ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 10370780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).