(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C21H20N2O4 — CID 126138517

IUPAC(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC=CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC
InChIInChI=1S/C21H20N2O4/c1-3-9-26-17-8-5-13(10-19(17)25-4-2)20-15-7-6-14(24)11-18(15)27-21(23)16(20)12-22/h3,5-8,10-11,20,24H,1,4,9,23H2,2H3/t20-/m0/s1
InChIKeyPBHNWLWSFSMXNE-FQEVSTJZSA-N
MW364.40 g/mol
LogP3.57
Rot. Bonds6

About (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126138517) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126138517
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC=CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC
InChIInChI=1S/C21H20N2O4/c1-3-9-26-17-8-5-13(10-19(17)25-4-2)20-15-7-6-14(24)11-18(15)27-21(23)16(20)12-22/h3,5-8,10-11,20,24H,1,4,9,23H2,2H3/t20-/m0/s1
InChIKeyPBHNWLWSFSMXNE-FQEVSTJZSA-N
XLogP3.57
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
(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
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19124904
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143250
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 126138517) is (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is C=CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC.
What is the InChIKey of (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is PBHNWLWSFSMXNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-9-26-17-8-5-13(10-19(17)25-4-2)20-15-7-6-14(24)11-18(15)27-21(23)16(20)12-22/h3,5-8,10-11,20,24H,1,4,9,23H2,2H3/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 364.40 g/mol, XLogP of 3.57, 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-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126138517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).