3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H18Cl2F3NO5 — CID 170882371

IUPAC3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1c(Cl)cc(OC(F)(F)F)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18Cl2F3NO5/c26-20-9-13(36-25(28,29)30)10-21(27)18(20)11-22(23(32)33)31-24(34)35-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19,22H,11-12H2,(H,31,34)(H,32,33)
InChIKeyXAZOJCZYPMINGL-UHFFFAOYSA-N
MW540.32 g/mol
LogP6.43
Rot. Bonds7

About 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882371) has the molecular formula C25H18Cl2F3NO5 and a molecular weight of 540.32 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882371
Molecular FormulaC25H18Cl2F3NO5
Molecular Weight540.32 g/mol
Exact Mass539.05
IUPAC Name3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1c(Cl)cc(OC(F)(F)F)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18Cl2F3NO5/c26-20-9-13(36-25(28,29)30)10-21(27)18(20)11-22(23(32)33)31-24(34)35-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19,22H,11-12H2,(H,31,34)(H,32,33)
InChIKeyXAZOJCZYPMINGL-UHFFFAOYSA-N
XLogP6.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.32
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 174800117
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 155885837

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882371) is 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1c(Cl)cc(OC(F)(F)F)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is XAZOJCZYPMINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO5/c26-20-9-13(36-25(28,29)30)10-21(27)18(20)11-22(23(32)33)31-24(34)35-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19,22H,11-12H2,(H,31,34)(H,32,33).
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 540.32 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).