[2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone

C32H30F2O4 — CID 139084962

IUPAC[2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone
SMILESCCCCOc1ccc2ccc(OCCCC)c(C(=O)c3ccc(F)cc3)c2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C32H30F2O4/c1-3-5-19-37-26-17-11-21-12-18-27(38-20-6-4-2)30(32(36)23-9-15-25(34)16-10-23)28(21)29(26)31(35)22-7-13-24(33)14-8-22/h7-18H,3-6,19-20H2,1-2H3
InChIKeyOHYNPOOZUYUPIL-UHFFFAOYSA-N
MW516.58 g/mol
LogP7.94
Rot. Bonds12

About [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone

[2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone (PubChem CID 139084962) has the molecular formula C32H30F2O4 and a molecular weight of 516.58 g/mol. Its IUPAC name is [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone
PubChem CID139084962
Molecular FormulaC32H30F2O4
Molecular Weight516.58 g/mol
Exact Mass516.21
IUPAC Name[2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone
SMILESCCCCOc1ccc2ccc(OCCCC)c(C(=O)c3ccc(F)cc3)c2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C32H30F2O4/c1-3-5-19-37-26-17-11-21-12-18-27(38-20-6-4-2)30(32(36)23-9-15-25(34)16-10-23)28(21)29(26)31(35)22-7-13-24(33)14-8-22/h7-18H,3-6,19-20H2,1-2H3
InChIKeyOHYNPOOZUYUPIL-UHFFFAOYSA-N
XLogP7.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 57.94
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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CID 2361
Cra 13
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3',4'-Dimethoxy-alpha-naphthoflavone
CID 276138
Aurasperone A
CID 3084216
LY 292728
CID 192617
Fonsecinone A
CID 10325700
1,8-Diphenoxyanthraquinone
CID 66501
Nigerone
CID 149547
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
2-(4-Methoxyphenyl)benzo[h]chromen-4-one
CID 97548

Frequently Asked Questions

What is the IUPAC name of [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone (CID 139084962) is [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone is CCCCOc1ccc2ccc(OCCCC)c(C(=O)c3ccc(F)cc3)c2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is OHYNPOOZUYUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2O4/c1-3-5-19-37-26-17-11-21-12-18-27(38-20-6-4-2)30(32(36)23-9-15-25(34)16-10-23)28(21)29(26)31(35)22-7-13-24(33)14-8-22/h7-18H,3-6,19-20H2,1-2H3.
What are the key properties of [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone?
[2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 516.58 g/mol, XLogP of 7.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 139084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).