1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene

C27H22ClFO — CID 23538153

IUPAC1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene
SMILESCc1cc(-c2ccc(OCc3ccccc3)c(F)c2)c(C)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClFO/c1-18-15-25(19(2)14-24(18)21-8-11-23(28)12-9-21)22-10-13-27(26(29)16-22)30-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3
InChIKeyDNTMRQFCNORWAS-UHFFFAOYSA-N
MW416.92 g/mol
LogP8.01
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene

1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene (PubChem CID 23538153) has the molecular formula C27H22ClFO and a molecular weight of 416.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene
PubChem CID23538153
Molecular FormulaC27H22ClFO
Molecular Weight416.92 g/mol
Exact Mass416.13
IUPAC Name1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene
SMILESCc1cc(-c2ccc(OCc3ccccc3)c(F)c2)c(C)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClFO/c1-18-15-25(19(2)14-24(18)21-8-11-23(28)12-9-21)22-10-13-27(26(29)16-22)30-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3
InChIKeyDNTMRQFCNORWAS-UHFFFAOYSA-N
XLogP8.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene?
The IUPAC name of 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene (CID 23538153) is 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene?
The canonical SMILES for 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene is Cc1cc(-c2ccc(OCc3ccccc3)c(F)c2)c(C)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene?
The InChIKey is DNTMRQFCNORWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFO/c1-18-15-25(19(2)14-24(18)21-8-11-23(28)12-9-21)22-10-13-27(26(29)16-22)30-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene?
1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene has a molecular weight of 416.92 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene is sourced from PubChem (CID 23538153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).