[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate

C40H34O6 — CID 158022369

IUPAC[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(OCCC)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C40H34O6/c1-3-25-43-31-19-13-29(14-20-31)39(41)45-35-23-17-27-9-5-7-11-33(27)37(35)38-34-12-8-6-10-28(34)18-24-36(38)46-40(42)30-15-21-32(22-16-30)44-26-4-2/h5-24H,3-4,25-26H2,1-2H3
InChIKeyOXSRUBXBMOUKHD-UHFFFAOYSA-N
MW610.71 g/mol
LogP9.68
Rot. Bonds11

About [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate

[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate (PubChem CID 158022369) has the molecular formula C40H34O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
PubChem CID158022369
Molecular FormulaC40H34O6
Molecular Weight610.71 g/mol
Exact Mass610.24
IUPAC Name[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(OCCC)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C40H34O6/c1-3-25-43-31-19-13-29(14-20-31)39(41)45-35-23-17-27-9-5-7-11-33(27)37(35)38-34-12-8-6-10-28(34)18-24-36(38)46-40(42)30-15-21-32(22-16-30)44-26-4-2/h5-24H,3-4,25-26H2,1-2H3
InChIKeyOXSRUBXBMOUKHD-UHFFFAOYSA-N
XLogP9.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
ethyl 2-(4-propoxybenzoyl)oxybenzoate
CID 23011682
[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 118029965
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118100009
(2-formylnaphthalen-1-yl) 4-ethoxybenzoate
CID 23011341
(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate
CID 23012019

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate?
The IUPAC name of [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate (CID 158022369) is [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate?
The canonical SMILES for [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(OCCC)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate?
The InChIKey is OXSRUBXBMOUKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O6/c1-3-25-43-31-19-13-29(14-20-31)39(41)45-35-23-17-27-9-5-7-11-33(27)37(35)38-34-12-8-6-10-28(34)18-24-36(38)46-40(42)30-15-21-32(22-16-30)44-26-4-2/h5-24H,3-4,25-26H2,1-2H3.
What are the key properties of [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate?
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate has a molecular weight of 610.71 g/mol, XLogP of 9.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 158022369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).