(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C20H20N2O4 — CID 1021575

IUPAC(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIInChI=1S/C20H20N2O4/c1-3-24-13-6-8-17(25-4-2)15(10-13)19-14-7-5-12(23)9-18(14)26-20(22)16(19)11-21/h5-10,19,23H,3-4,22H2,1-2H3/t19-/m0/s1
InChIKeySINXWFGRJRDMIV-IBGZPJMESA-N
MW352.39 g/mol
LogP3.41
Rot. Bonds5

About (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 1021575) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID1021575
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIInChI=1S/C20H20N2O4/c1-3-24-13-6-8-17(25-4-2)15(10-13)19-14-7-5-12(23)9-18(14)26-20(22)16(19)11-21/h5-10,19,23H,3-4,22H2,1-2H3/t19-/m0/s1
InChIKeySINXWFGRJRDMIV-IBGZPJMESA-N
XLogP3.41
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(2,5-diethoxyphenyl)-6-hydroxy-4H-chromene-3-carbonitrile
CID 4675437
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138517
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
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-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126130624
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 1021575) is (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1.
What is the InChIKey of (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is SINXWFGRJRDMIV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-24-13-6-8-17(25-4-2)15(10-13)19-14-7-5-12(23)9-18(14)26-20(22)16(19)11-21/h5-10,19,23H,3-4,22H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1021575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).