ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate

C35H46O8 — CID 15157459

IUPACethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate
SMILESCCCc1c(OCCCOc2cccc3c2CCCC3)ccc2c1OC(CCC(=O)OCC)(CCC(=O)OCC)CC2=O
InChIInChI=1S/C35H46O8/c1-4-11-28-31(42-23-10-22-41-30-15-9-13-25-12-7-8-14-26(25)30)17-16-27-29(36)24-35(43-34(27)28,20-18-32(37)39-5-2)21-19-33(38)40-6-3/h9,13,15-17H,4-8,10-12,14,18-24H2,1-3H3
InChIKeyGYDVHSLXFJDEPM-UHFFFAOYSA-N
MW594.75 g/mol
LogP6.76
Rot. Bonds16

About ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate

ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate (PubChem CID 15157459) has the molecular formula C35H46O8 and a molecular weight of 594.75 g/mol. Its IUPAC name is ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate
PubChem CID15157459
Molecular FormulaC35H46O8
Molecular Weight594.75 g/mol
Exact Mass594.32
IUPAC Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate
SMILESCCCc1c(OCCCOc2cccc3c2CCCC3)ccc2c1OC(CCC(=O)OCC)(CCC(=O)OCC)CC2=O
InChIInChI=1S/C35H46O8/c1-4-11-28-31(42-23-10-22-41-30-15-9-13-25-12-7-8-14-26(25)30)17-16-27-29(36)24-35(43-34(27)28,20-18-32(37)39-5-2)21-19-33(38)40-6-3/h9,13,15-17H,4-8,10-12,14,18-24H2,1-3H3
InChIKeyGYDVHSLXFJDEPM-UHFFFAOYSA-N
XLogP6.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate (CID 15157459) is ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate is CCCc1c(OCCCOc2cccc3c2CCCC3)ccc2c1OC(CCC(=O)OCC)(CCC(=O)OCC)CC2=O.
What is the InChIKey of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate?
The InChIKey is GYDVHSLXFJDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O8/c1-4-11-28-31(42-23-10-22-41-30-15-9-13-25-12-7-8-14-26(25)30)17-16-27-29(36)24-35(43-34(27)28,20-18-32(37)39-5-2)21-19-33(38)40-6-3/h9,13,15-17H,4-8,10-12,14,18-24H2,1-3H3.
What are the key properties of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate?
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate has a molecular weight of 594.75 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate is sourced from PubChem (CID 15157459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).