(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

C24H16BrN3O3 — CID 126129261

IUPAC(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N
InChIInChI=1S/C24H16BrN3O3/c25-16-5-8-21(30-13-15-4-2-1-3-14(15)11-26)19(9-16)23-18-7-6-17(29)10-22(18)31-24(28)20(23)12-27/h1-10,23,29H,13,28H2/t23-/m1/s1
InChIKeyCPSADQBGVIGKSC-HSZRJFAPSA-N
MW474.31 g/mol
LogP4.82
Rot. Bonds4

About (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126129261) has the molecular formula C24H16BrN3O3 and a molecular weight of 474.31 g/mol. Its IUPAC name is (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126129261
Molecular FormulaC24H16BrN3O3
Molecular Weight474.31 g/mol
Exact Mass473.04
IUPAC Name(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N
InChIInChI=1S/C24H16BrN3O3/c25-16-5-8-21(30-13-15-4-2-1-3-14(15)11-26)19(9-16)23-18-7-6-17(29)10-22(18)31-24(28)20(23)12-27/h1-10,23,29H,13,28H2/t23-/m1/s1
InChIKeyCPSADQBGVIGKSC-HSZRJFAPSA-N
XLogP4.82
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449
(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126150980
(4R)-2-amino-4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1003712
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144315
(4S)-2-amino-4-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137224
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102167
(8S)-6-amino-8-[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005589
6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2942317

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 126129261) is (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N.
What is the InChIKey of (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is CPSADQBGVIGKSC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H16BrN3O3/c25-16-5-8-21(30-13-15-4-2-1-3-14(15)11-26)19(9-16)23-18-7-6-17(29)10-22(18)31-24(28)20(23)12-27/h1-10,23,29H,13,28H2/t23-/m1/s1.
What are the key properties of (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 474.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126129261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).