(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone

C30H24ClF2NO3 — CID 142671136

IUPAC(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone
SMILESCCCCCc1ccc(-c2cc(F)c(-c3ccc(C(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)cc2F)cc1
InChIInChI=1S/C30H24ClF2NO3/c1-2-3-4-5-19-6-8-20(9-7-19)24-17-29(33)25(18-28(24)32)21-10-12-22(13-11-21)30(35)26-16-23(34(36)37)14-15-27(26)31/h6-18H,2-5H2,1H3
InChIKeyDRBSVTDXWZCIDX-UHFFFAOYSA-N
MW519.98 g/mol
LogP8.82
Rot. Bonds9

About (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone

(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone (PubChem CID 142671136) has the molecular formula C30H24ClF2NO3 and a molecular weight of 519.98 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone
PubChem CID142671136
Molecular FormulaC30H24ClF2NO3
Molecular Weight519.98 g/mol
Exact Mass519.14
IUPAC Name(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone
SMILESCCCCCc1ccc(-c2cc(F)c(-c3ccc(C(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)cc2F)cc1
InChIInChI=1S/C30H24ClF2NO3/c1-2-3-4-5-19-6-8-20(9-7-19)24-17-29(33)25(18-28(24)32)21-10-12-22(13-11-21)30(35)26-16-23(34(36)37)14-15-27(26)31/h6-18H,2-5H2,1H3
InChIKeyDRBSVTDXWZCIDX-UHFFFAOYSA-N
XLogP8.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone (CID 142671136) is (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone is CCCCCc1ccc(-c2cc(F)c(-c3ccc(C(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)cc2F)cc1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone?
The InChIKey is DRBSVTDXWZCIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2NO3/c1-2-3-4-5-19-6-8-20(9-7-19)24-17-29(33)25(18-28(24)32)21-10-12-22(13-11-21)30(35)26-16-23(34(36)37)14-15-27(26)31/h6-18H,2-5H2,1H3.
What are the key properties of (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone?
(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone has a molecular weight of 519.98 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone is sourced from PubChem (CID 142671136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).