(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

C23H16Cl2N2O3 — CID 126154100

IUPAC(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O3/c24-15-4-1-13(2-5-15)12-29-20-8-3-14(9-19(20)25)22-17-7-6-16(28)10-21(17)30-23(27)18(22)11-26/h1-10,22,28H,12,27H2/t22-/m0/s1
InChIKeyWIEXMRQPDSOIKR-QFIPXVFZSA-N
MW439.30 g/mol
LogP5.50
Rot. Bonds4

About (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126154100) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126154100
Molecular FormulaC23H16Cl2N2O3
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O3/c24-15-4-1-13(2-5-15)12-29-20-8-3-14(9-19(20)25)22-17-7-6-16(28)10-21(17)30-23(27)18(22)11-26/h1-10,22,28H,12,27H2/t22-/m0/s1
InChIKeyWIEXMRQPDSOIKR-QFIPXVFZSA-N
XLogP5.50
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126141772
(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144315
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664
(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-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126130624
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 126154100) is (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is WIEXMRQPDSOIKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c24-15-4-1-13(2-5-15)12-29-20-8-3-14(9-19(20)25)22-17-7-6-16(28)10-21(17)30-23(27)18(22)11-26/h1-10,22,28H,12,27H2/t22-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 439.30 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126154100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).