(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

C25H20BrFN2O4 — CID 126132983

IUPAC(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H20BrFN2O4/c1-2-31-22-10-15(9-20(26)24(22)32-13-14-3-5-16(27)6-4-14)23-18-8-7-17(30)11-21(18)33-25(29)19(23)12-28/h3-11,23,30H,2,13,29H2,1H3/t23-/m0/s1
InChIKeyMLTPCCDFFRETQR-QHCPKHFHSA-N
MW511.35 g/mol
LogP5.49
Rot. Bonds6

About (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126132983) has the molecular formula C25H20BrFN2O4 and a molecular weight of 511.35 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126132983
Molecular FormulaC25H20BrFN2O4
Molecular Weight511.35 g/mol
Exact Mass510.06
IUPAC Name(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H20BrFN2O4/c1-2-31-22-10-15(9-20(26)24(22)32-13-14-3-5-16(27)6-4-14)23-18-8-7-17(30)11-21(18)33-25(29)19(23)12-28/h3-11,23,30H,2,13,29H2,1H3/t23-/m0/s1
InChIKeyMLTPCCDFFRETQR-QHCPKHFHSA-N
XLogP5.49
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 126132983) is (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is MLTPCCDFFRETQR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20BrFN2O4/c1-2-31-22-10-15(9-20(26)24(22)32-13-14-3-5-16(27)6-4-14)23-18-8-7-17(30)11-21(18)33-25(29)19(23)12-28/h3-11,23,30H,2,13,29H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 511.35 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126132983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).