(2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

C25H23Br2NO4 — CID 11049998

IUPAC(2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C25H23Br2NO4/c1-2-31-24(25(29)30)13-16-3-7-19(8-4-16)32-12-11-28-22-9-5-17(26)14-20(22)21-15-18(27)6-10-23(21)28/h3-10,14-15,24H,2,11-13H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyMFNINLDQACVMCQ-DEOSSOPVSA-N
MW561.27 g/mol
LogP6.43
Rot. Bonds9

About (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11049998) has the molecular formula C25H23Br2NO4 and a molecular weight of 561.27 g/mol. Its IUPAC name is (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11049998
Molecular FormulaC25H23Br2NO4
Molecular Weight561.27 g/mol
Exact Mass559.00
IUPAC Name(2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C25H23Br2NO4/c1-2-31-24(25(29)30)13-16-3-7-19(8-4-16)32-12-11-28-22-9-5-17(26)14-20(22)21-15-18(27)6-10-23(21)28/h3-10,14-15,24H,2,11-13H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyMFNINLDQACVMCQ-DEOSSOPVSA-N
XLogP6.43
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.27
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 11049998) is (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is MFNINLDQACVMCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23Br2NO4/c1-2-31-24(25(29)30)13-16-3-7-19(8-4-16)32-12-11-28-22-9-5-17(26)14-20(22)21-15-18(27)6-10-23(21)28/h3-10,14-15,24H,2,11-13H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 561.27 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(3,6-dibromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11049998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).