2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde

C29H27IO6 — CID 176847885

IUPAC2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde
SMILESCCOCOc1c(-c2cc3cccc(I)c3c(C=O)c2OCOCC)cc2cccc(C)c2c1C=O
InChIInChI=1S/C29H27IO6/c1-4-33-16-35-28-21(12-19-9-6-8-18(3)26(19)23(28)14-31)22-13-20-10-7-11-25(30)27(20)24(15-32)29(22)36-17-34-5-2/h6-15H,4-5,16-17H2,1-3H3
InChIKeyOAPYEHBYUIOOCX-UHFFFAOYSA-N
MW598.43 g/mol
LogP6.94
Rot. Bonds11

About 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde

2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde (PubChem CID 176847885) has the molecular formula C29H27IO6 and a molecular weight of 598.43 g/mol. Its IUPAC name is 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde
PubChem CID176847885
Molecular FormulaC29H27IO6
Molecular Weight598.43 g/mol
Exact Mass598.09
IUPAC Name2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde
SMILESCCOCOc1c(-c2cc3cccc(I)c3c(C=O)c2OCOCC)cc2cccc(C)c2c1C=O
InChIInChI=1S/C29H27IO6/c1-4-33-16-35-28-21(12-19-9-6-8-18(3)26(19)23(28)14-31)22-13-20-10-7-11-25(30)27(20)24(15-32)29(22)36-17-34-5-2/h6-15H,4-5,16-17H2,1-3H3
InChIKeyOAPYEHBYUIOOCX-UHFFFAOYSA-N
XLogP6.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.43
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde (CID 176847885) is 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde is CCOCOc1c(-c2cc3cccc(I)c3c(C=O)c2OCOCC)cc2cccc(C)c2c1C=O.
What is the InChIKey of 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde?
The InChIKey is OAPYEHBYUIOOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27IO6/c1-4-33-16-35-28-21(12-19-9-6-8-18(3)26(19)23(28)14-31)22-13-20-10-7-11-25(30)27(20)24(15-32)29(22)36-17-34-5-2/h6-15H,4-5,16-17H2,1-3H3.
What are the key properties of 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde?
2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde has a molecular weight of 598.43 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 176847885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).