(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone

C28H16FIO2 — CID 70875973

IUPAC(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(C#Cc2ccc(C(=O)c3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C28H16FIO2/c29-25-15-11-23(12-16-25)27(31)21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)28(32)24-13-17-26(30)18-14-24/h3-18H
InChIKeyYTEFXYZQACBIHM-UHFFFAOYSA-N
MW530.34 g/mol
LogP6.29
Rot. Bonds4

About (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone

(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone (PubChem CID 70875973) has the molecular formula C28H16FIO2 and a molecular weight of 530.34 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone
PubChem CID70875973
Molecular FormulaC28H16FIO2
Molecular Weight530.34 g/mol
Exact Mass530.02
IUPAC Name(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(C#Cc2ccc(C(=O)c3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C28H16FIO2/c29-25-15-11-23(12-16-25)27(31)21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)28(32)24-13-17-26(30)18-14-24/h3-18H
InChIKeyYTEFXYZQACBIHM-UHFFFAOYSA-N
XLogP6.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.34
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-iodobenzoyl)phenyl]methanone
CID 22494471
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
CID 160757901
(4-fluorophenyl)-(3-iodophenyl)methanone
CID 24722824
(3,4-difluorophenyl)-(4-iodophenyl)methanone
CID 24723141
(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone
CID 22310518
(4-fluorophenyl)-phenylmethanone
CID 161464622
2-[4-(4-fluorobenzoyl)phenoxy]-N-(4-iodophenyl)acetamide
CID 47003985
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone
CID 70116855

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone (CID 70875973) is (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone is O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccc(C(=O)c3ccc(I)cc3)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone?
The InChIKey is YTEFXYZQACBIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16FIO2/c29-25-15-11-23(12-16-25)27(31)21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)28(32)24-13-17-26(30)18-14-24/h3-18H.
What are the key properties of (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone?
(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone has a molecular weight of 530.34 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone is sourced from PubChem (CID 70875973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).