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

C24H18Cl2N2O4 — CID 126133669

IUPAC(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H18Cl2N2O4/c1-30-22-9-14(3-7-20(22)31-12-13-2-6-18(25)19(26)8-13)23-16-5-4-15(29)10-21(16)32-24(28)17(23)11-27/h2-10,23,29H,12,28H2,1H3/t23-/m0/s1
InChIKeyPOUWSHABWKJOTB-QHCPKHFHSA-N
MW469.32 g/mol
LogP5.50
Rot. Bonds5

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

(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126133669) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126133669
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H18Cl2N2O4/c1-30-22-9-14(3-7-20(22)31-12-13-2-6-18(25)19(26)8-13)23-16-5-4-15(29)10-21(16)32-24(28)17(23)11-27/h2-10,23,29H,12,28H2,1H3/t23-/m0/s1
InChIKeyPOUWSHABWKJOTB-QHCPKHFHSA-N
XLogP5.50
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126130624
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(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
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126154100
(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
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19127170
(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126141772

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 126133669) is (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is POUWSHABWKJOTB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-30-22-9-14(3-7-20(22)31-12-13-2-6-18(25)19(26)8-13)23-16-5-4-15(29)10-21(16)32-24(28)17(23)11-27/h2-10,23,29H,12,28H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 469.32 g/mol, XLogP of 5.50, 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-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126133669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).