(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile

C27H18IN3O2 — CID 137231535

IUPAC(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)c(/C=N/c3cccc4ccccc34)cc2[C@@H]1c1cccc(I)c1
InChIInChI=1S/C27H18IN3O2/c28-19-8-3-7-17(11-19)26-21-12-18(24(32)13-25(21)33-27(30)22(26)14-29)15-31-23-10-4-6-16-5-1-2-9-20(16)23/h1-13,15,26,32H,30H2/b31-15+/t26-/m0/s1
InChIKeyWIMFQTJRDXYKHG-XMEUFVCPSA-N
MW543.36 g/mol
LogP6.12
Rot. Bonds3

About (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile

(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile (PubChem CID 137231535) has the molecular formula C27H18IN3O2 and a molecular weight of 543.36 g/mol. Its IUPAC name is (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile
PubChem CID137231535
Molecular FormulaC27H18IN3O2
Molecular Weight543.36 g/mol
Exact Mass543.04
IUPAC Name(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)c(/C=N/c3cccc4ccccc34)cc2[C@@H]1c1cccc(I)c1
InChIInChI=1S/C27H18IN3O2/c28-19-8-3-7-17(11-19)26-21-12-18(24(32)13-25(21)33-27(30)22(26)14-29)15-31-23-10-4-6-16-5-1-2-9-20(16)23/h1-13,15,26,32H,30H2/b31-15+/t26-/m0/s1
InChIKeyWIMFQTJRDXYKHG-XMEUFVCPSA-N
XLogP6.12
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.36
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile
CID 135688673
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 3845004
2-amino-6-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 171978678
(4R)-2-amino-4-(3-iodophenyl)-4H-pyrano[2,3-c]pyridine-3-carbonitrile
CID 40527910
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
6-amino-8-naphthalen-1-yl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153308
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
2-amino-4-(2,3-dihydro-1-benzofuran-6-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 90665319
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile (CID 137231535) is (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)c(/C=N/c3cccc4ccccc34)cc2[C@@H]1c1cccc(I)c1.
What is the InChIKey of (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile?
The InChIKey is WIMFQTJRDXYKHG-XMEUFVCPSA-N. The full InChI is InChI=1S/C27H18IN3O2/c28-19-8-3-7-17(11-19)26-21-12-18(24(32)13-25(21)33-27(30)22(26)14-29)15-31-23-10-4-6-16-5-1-2-9-20(16)23/h1-13,15,26,32H,30H2/b31-15+/t26-/m0/s1.
What are the key properties of (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile?
(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile has a molecular weight of 543.36 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 137231535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).