2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C24H18BrF2NO5 — CID 165442169

IUPAC2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)ccc1OC(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H18BrF2NO5/c25-13-9-10-20(33-23(26)27)18(11-13)21(22(29)30)28-24(31)32-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21,23H,12H2,(H,28,31)(H,29,30)
InChIKeyOBWLXKFQLGWRDL-UHFFFAOYSA-N
MW518.31 g/mol
LogP5.71
Rot. Bonds7

About 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 165442169) has the molecular formula C24H18BrF2NO5 and a molecular weight of 518.31 g/mol. Its IUPAC name is 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID165442169
Molecular FormulaC24H18BrF2NO5
Molecular Weight518.31 g/mol
Exact Mass517.03
IUPAC Name2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)ccc1OC(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H18BrF2NO5/c25-13-9-10-20(33-23(26)27)18(11-13)21(22(29)30)28-24(31)32-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21,23H,12H2,(H,28,31)(H,29,30)
InChIKeyOBWLXKFQLGWRDL-UHFFFAOYSA-N
XLogP5.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.31
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663924
2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441428
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309357
2-[3-(difluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103841374
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
2-(3-bromo-5-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439898
2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439459
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylacetic acid
CID 51441106
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882081
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetic acid
CID 172569446
3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882978

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 165442169) is 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)c1cc(Br)ccc1OC(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is OBWLXKFQLGWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF2NO5/c25-13-9-10-20(33-23(26)27)18(11-13)21(22(29)30)28-24(31)32-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21,23H,12H2,(H,28,31)(H,29,30).
What are the key properties of 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 518.31 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 165442169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).