(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile

C25H19BrCl2N2O4 — CID 126138721

IUPAC(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19BrCl2N2O4/c1-2-32-22-8-14(7-19(26)24(22)33-12-13-3-4-15(27)9-20(13)28)23-17-6-5-16(31)10-21(17)34-25(30)18(23)11-29/h3-10,23,31H,2,12,30H2,1H3/t23-/m0/s1
InChIKeyOLQIUHCBKMNXSL-QHCPKHFHSA-N
MW562.25 g/mol
LogP6.66
Rot. Bonds6

About (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126138721) has the molecular formula C25H19BrCl2N2O4 and a molecular weight of 562.25 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126138721
Molecular FormulaC25H19BrCl2N2O4
Molecular Weight562.25 g/mol
Exact Mass559.99
IUPAC Name(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19BrCl2N2O4/c1-2-32-22-8-14(7-19(26)24(22)33-12-13-3-4-15(27)9-20(13)28)23-17-6-5-16(31)10-21(17)34-25(30)18(23)11-29/h3-10,23,31H,2,12,30H2,1H3/t23-/m0/s1
InChIKeyOLQIUHCBKMNXSL-QHCPKHFHSA-N
XLogP6.66
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.25
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100473
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126125464
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4R)-2-amino-4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1003712
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127844
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4S)-2-amino-4-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137224
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126130624

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 126138721) is (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is OLQIUHCBKMNXSL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O4/c1-2-32-22-8-14(7-19(26)24(22)33-12-13-3-4-15(27)9-20(13)28)23-17-6-5-16(31)10-21(17)34-25(30)18(23)11-29/h3-10,23,31H,2,12,30H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 562.25 g/mol, XLogP of 6.66, 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-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).