1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid

C59H50F6O9 — CID 87891604

IUPAC1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.O=C(O)C1(c2ccc(-c3ccc(OCc4ccccc4)cc3)c(F)c2)CC1.O=C(O)C1(c2ccc(-c3cccc(OC(F)(F)F)c3)c(F)c2)CC1
InChIInChI=1S/C23H19FO3.C19H19FO3.C17H12F4O3/c24-21-14-18(23(12-13-23)22(25)26)8-11-20(21)17-6-9-19(10-7-17)27-15-16-4-2-1-3-5-16;1-12(2)23-15-6-3-13(4-7-15)16-8-5-14(11-17(16)20)19(9-10-19)18(21)22;18-14-9-11(16(6-7-16)15(22)23)4-5-13(14)10-2-1-3-12(8-10)24-17(19,20)21/h1-11,14H,12-13,15H2,(H,25,26);3-8,11-12H,9-10H2,1-2H3,(H,21,22);1-5,8-9H,6-7H2,(H,22,23)
InChIKeyQBWRYYXRDGPRCY-UHFFFAOYSA-N
MW1017.03 g/mol
LogP14.09
Rot. Bonds15

About 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 87891604) has the molecular formula C59H50F6O9 and a molecular weight of 1017.03 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID87891604
Molecular FormulaC59H50F6O9
Molecular Weight1017.03 g/mol
Exact Mass1016.34
IUPAC Name1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.O=C(O)C1(c2ccc(-c3ccc(OCc4ccccc4)cc3)c(F)c2)CC1.O=C(O)C1(c2ccc(-c3cccc(OC(F)(F)F)c3)c(F)c2)CC1
InChIInChI=1S/C23H19FO3.C19H19FO3.C17H12F4O3/c24-21-14-18(23(12-13-23)22(25)26)8-11-20(21)17-6-9-19(10-7-17)27-15-16-4-2-1-3-5-16;1-12(2)23-15-6-3-13(4-7-15)16-8-5-14(11-17(16)20)19(9-10-19)18(21)22;18-14-9-11(16(6-7-16)15(22)23)4-5-13(14)10-2-1-3-12(8-10)24-17(19,20)21/h1-11,14H,12-13,15H2,(H,25,26);3-8,11-12H,9-10H2,1-2H3,(H,21,22);1-5,8-9H,6-7H2,(H,22,23)
InChIKeyQBWRYYXRDGPRCY-UHFFFAOYSA-N
XLogP14.09
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.03
LogP ≤ 514.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848
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CID 53219756
1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 87891610
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1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
2-[3-phenylmethoxy-5-(4-propan-2-yloxyphenyl)phenyl]acetic acid
CID 11617753
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117484065
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
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3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride
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CID 20738781
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 87891604) is 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)Oc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.O=C(O)C1(c2ccc(-c3ccc(OCc4ccccc4)cc3)c(F)c2)CC1.O=C(O)C1(c2ccc(-c3cccc(OC(F)(F)F)c3)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QBWRYYXRDGPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO3.C19H19FO3.C17H12F4O3/c24-21-14-18(23(12-13-23)22(25)26)8-11-20(21)17-6-9-19(10-7-17)27-15-16-4-2-1-3-5-16;1-12(2)23-15-6-3-13(4-7-15)16-8-5-14(11-17(16)20)19(9-10-19)18(21)22;18-14-9-11(16(6-7-16)15(22)23)4-5-13(14)10-2-1-3-12(8-10)24-17(19,20)21/h1-11,14H,12-13,15H2,(H,25,26);3-8,11-12H,9-10H2,1-2H3,(H,21,22);1-5,8-9H,6-7H2,(H,22,23).
What are the key properties of 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 1017.03 g/mol, XLogP of 14.09, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87891604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).