[4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone

C44H54F2O4 — CID 541434

IUPAC[4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone
SMILESCCCCCCCCCCOc1ccc(C(=O)c2ccc(F)cc2)c2c(OCCCCCCCCCC)ccc(C(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C44H54F2O4/c1-3-5-7-9-11-13-15-17-31-49-39-29-27-38(44(48)34-21-25-36(46)26-22-34)42-40(50-32-18-16-14-12-10-8-6-4-2)30-28-37(41(39)42)43(47)33-19-23-35(45)24-20-33/h19-30H,3-18,31-32H2,1-2H3
InChIKeyNVMVQSCKUVHMSS-UHFFFAOYSA-N
MW684.91 g/mol
LogP12.62
Rot. Bonds24

About [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone

[4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone (PubChem CID 541434) has the molecular formula C44H54F2O4 and a molecular weight of 684.91 g/mol. Its IUPAC name is [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone
PubChem CID541434
Molecular FormulaC44H54F2O4
Molecular Weight684.91 g/mol
Exact Mass684.40
IUPAC Name[4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone
SMILESCCCCCCCCCCOc1ccc(C(=O)c2ccc(F)cc2)c2c(OCCCCCCCCCC)ccc(C(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C44H54F2O4/c1-3-5-7-9-11-13-15-17-31-49-39-29-27-38(44(48)34-21-25-36(46)26-22-34)42-40(50-32-18-16-14-12-10-8-6-4-2)30-28-37(41(39)42)43(47)33-19-23-35(45)24-20-33/h19-30H,3-18,31-32H2,1-2H3
InChIKeyNVMVQSCKUVHMSS-UHFFFAOYSA-N
XLogP12.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Tecomaquinone I
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7-[(4-Fluorobenzyl)oxy]-3,4-dihydronaphthalen-1(2H)-one (4e)
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CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
7-(Benzyloxy)-3,4-dihydronaphthalen-1(2H)-one
CID 14068220
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4H-Naphtho(2,3-b)pyran-4-one, 2-phenyl-
CID 623342

Frequently Asked Questions

What is the IUPAC name of [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone (CID 541434) is [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone is CCCCCCCCCCOc1ccc(C(=O)c2ccc(F)cc2)c2c(OCCCCCCCCCC)ccc(C(=O)c3ccc(F)cc3)c12.
What is the InChIKey of [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is NVMVQSCKUVHMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F2O4/c1-3-5-7-9-11-13-15-17-31-49-39-29-27-38(44(48)34-21-25-36(46)26-22-34)42-40(50-32-18-16-14-12-10-8-6-4-2)30-28-37(41(39)42)43(47)33-19-23-35(45)24-20-33/h19-30H,3-18,31-32H2,1-2H3.
What are the key properties of [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
[4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 684.91 g/mol, XLogP of 12.62, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-didecoxy-5-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 541434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).