ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate

C30H30O6 — CID 175752420

IUPACethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate
SMILESCCOC(=O)CCOc1cc2ccccc2c(-c2cccc3ccccc23)c1OCCC(=O)OCC
InChIInChI=1S/C30H30O6/c1-3-33-27(31)16-18-35-26-20-22-11-6-8-14-24(22)29(30(26)36-19-17-28(32)34-4-2)25-15-9-12-21-10-5-7-13-23(21)25/h5-15,20H,3-4,16-19H2,1-2H3
InChIKeyYKYWWTMOXMQPRV-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.32
Rot. Bonds11

About ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate

ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate (PubChem CID 175752420) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate
PubChem CID175752420
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate
SMILESCCOC(=O)CCOc1cc2ccccc2c(-c2cccc3ccccc23)c1OCCC(=O)OCC
InChIInChI=1S/C30H30O6/c1-3-33-27(31)16-18-35-26-20-22-11-6-8-14-24(22)29(30(26)36-19-17-28(32)34-4-2)25-15-9-12-21-10-5-7-13-23(21)25/h5-15,20H,3-4,16-19H2,1-2H3
InChIKeyYKYWWTMOXMQPRV-UHFFFAOYSA-N
XLogP6.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate (CID 175752420) is ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate is CCOC(=O)CCOc1cc2ccccc2c(-c2cccc3ccccc23)c1OCCC(=O)OCC.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate?
The InChIKey is YKYWWTMOXMQPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-3-33-27(31)16-18-35-26-20-22-11-6-8-14-24(22)29(30(26)36-19-17-28(32)34-4-2)25-15-9-12-21-10-5-7-13-23(21)25/h5-15,20H,3-4,16-19H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate?
ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate has a molecular weight of 486.56 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropoxy)-4-naphthalen-1-ylnaphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 175752420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).