(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C19H13ClN2O3 — CID 126141772

IUPAC(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC#CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
InChIInChI=1S/C19H13ClN2O3/c1-2-7-24-16-6-3-11(8-15(16)20)18-13-5-4-12(23)9-17(13)25-19(22)14(18)10-21/h1,3-6,8-9,18,23H,7,22H2/t18-/m1/s1
InChIKeyRJZZBEGZBMZRLF-GOSISDBHSA-N
MW352.78 g/mol
LogP3.28
Rot. Bonds3

About (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126141772) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126141772
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC#CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
InChIInChI=1S/C19H13ClN2O3/c1-2-7-24-16-6-3-11(8-15(16)20)18-13-5-4-12(23)9-17(13)25-19(22)14(18)10-21/h1,3-6,8-9,18,23H,7,22H2/t18-/m1/s1
InChIKeyRJZZBEGZBMZRLF-GOSISDBHSA-N
XLogP3.28
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144481
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126154100
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144315
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133669
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 126141772) is (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is C#CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl.
What is the InChIKey of (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is RJZZBEGZBMZRLF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c1-2-7-24-16-6-3-11(8-15(16)20)18-13-5-4-12(23)9-17(13)25-19(22)14(18)10-21/h1,3-6,8-9,18,23H,7,22H2/t18-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 352.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).