4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene

C44H37F2NO4 — CID 159263392

IUPAC4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene
SMILESCc1cc(-c2ccc(C(=O)O)c(F)c2)cc(C)c1OCc1ccccc1.[C-]#[N+]c1ccc(-c2cc(C)c(OCc3ccccc3)c(C)c2)cc1F
InChIInChI=1S/C22H18FNO.C22H19FO3/c1-15-11-19(18-9-10-21(24-3)20(23)13-18)12-16(2)22(15)25-14-17-7-5-4-6-8-17;1-14-10-18(17-8-9-19(22(24)25)20(23)12-17)11-15(2)21(14)26-13-16-6-4-3-5-7-16/h4-13H,14H2,1-2H3;3-12H,13H2,1-2H3,(H,24,25)
InChIKeyKWUGQNFJRFUACA-UHFFFAOYSA-N
MW681.78 g/mol
LogP11.63
Rot. Bonds9

About 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene

4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene (PubChem CID 159263392) has the molecular formula C44H37F2NO4 and a molecular weight of 681.78 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene
PubChem CID159263392
Molecular FormulaC44H37F2NO4
Molecular Weight681.78 g/mol
Exact Mass681.27
IUPAC Name4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene
SMILESCc1cc(-c2ccc(C(=O)O)c(F)c2)cc(C)c1OCc1ccccc1.[C-]#[N+]c1ccc(-c2cc(C)c(OCc3ccccc3)c(C)c2)cc1F
InChIInChI=1S/C22H18FNO.C22H19FO3/c1-15-11-19(18-9-10-21(24-3)20(23)13-18)12-16(2)22(15)25-14-17-7-5-4-6-8-17;1-14-10-18(17-8-9-19(22(24)25)20(23)12-17)11-15(2)21(14)26-13-16-6-4-3-5-7-16/h4-13H,14H2,1-2H3;3-12H,13H2,1-2H3,(H,24,25)
InChIKeyKWUGQNFJRFUACA-UHFFFAOYSA-N
XLogP11.63
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650688
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
3-amino-1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)propan-1-one
CID 117463633

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene?
The IUPAC name of 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene (CID 159263392) is 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene.
What is the SMILES notation for 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene?
The canonical SMILES for 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene is Cc1cc(-c2ccc(C(=O)O)c(F)c2)cc(C)c1OCc1ccccc1.[C-]#[N+]c1ccc(-c2cc(C)c(OCc3ccccc3)c(C)c2)cc1F.
What is the InChIKey of 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene?
The InChIKey is KWUGQNFJRFUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO.C22H19FO3/c1-15-11-19(18-9-10-21(24-3)20(23)13-18)12-16(2)22(15)25-14-17-7-5-4-6-8-17;1-14-10-18(17-8-9-19(22(24)25)20(23)12-17)11-15(2)21(14)26-13-16-6-4-3-5-7-16/h4-13H,14H2,1-2H3;3-12H,13H2,1-2H3,(H,24,25).
What are the key properties of 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene?
4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene has a molecular weight of 681.78 g/mol, XLogP of 11.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene is sourced from PubChem (CID 159263392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).