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

C34H37NO6 — CID 11757409

IUPACethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)cc2o1
InChIInChI=1S/C34H37NO6/c1-2-38-34(37)32-24-30(36)29-16-15-28(23-31(29)41-32)39-22-10-9-19-35-20-17-27(18-21-35)40-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-16,23-24,27,33H,2,9-10,17-22H2,1H3
InChIKeyQTSHWZZGJSOZPU-UHFFFAOYSA-N
MW555.67 g/mol
LogP6.40
Rot. Bonds12

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

ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate (PubChem CID 11757409) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate
PubChem CID11757409
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Nameethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)cc2o1
InChIInChI=1S/C34H37NO6/c1-2-38-34(37)32-24-30(36)29-16-15-28(23-31(29)41-32)39-22-10-9-19-35-20-17-27(18-21-35)40-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-16,23-24,27,33H,2,9-10,17-22H2,1H3
InChIKeyQTSHWZZGJSOZPU-UHFFFAOYSA-N
XLogP6.40
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.40
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-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate (CID 11757409) is ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(OCCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)cc2o1.
What is the InChIKey of ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate?
The InChIKey is QTSHWZZGJSOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-2-38-34(37)32-24-30(36)29-16-15-28(23-31(29)41-32)39-22-10-9-19-35-20-17-27(18-21-35)40-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-16,23-24,27,33H,2,9-10,17-22H2,1H3.
What are the key properties of ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate?
ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 11757409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).