(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine

C20H16Cl3N3O2 — CID 16728313

IUPAC(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine
SMILESC[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1
InChIInChI=1S/C20H16Cl3N3O2/c1-12-20(26-7-6-24-11-26)19(16-5-4-15(22)9-18(16)28-12)25-27-10-13-2-3-14(21)8-17(13)23/h2-9,11-12,20H,10H2,1H3/b25-19-/t12-,20-/m0/s1
InChIKeyGSSRHUQSZRAIFE-SCNRIBLKSA-N
MW436.73 g/mol
LogP5.79
Rot. Bonds4

About (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine

(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine (PubChem CID 16728313) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine.

Molecular Properties

Compound Name(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine
PubChem CID16728313
Molecular FormulaC20H16Cl3N3O2
Molecular Weight436.73 g/mol
Exact Mass435.03
IUPAC Name(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine
SMILESC[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1
InChIInChI=1S/C20H16Cl3N3O2/c1-12-20(26-7-6-24-11-26)19(16-5-4-15(22)9-18(16)28-12)25-27-10-13-2-3-14(21)8-17(13)23/h2-9,11-12,20H,10H2,1H3/b25-19-/t12-,20-/m0/s1
InChIKeyGSSRHUQSZRAIFE-SCNRIBLKSA-N
XLogP5.79
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine?
The IUPAC name of (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine (CID 16728313) is (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine.
What is the SMILES notation for (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine?
The canonical SMILES for (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine is C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1.
What is the InChIKey of (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine?
The InChIKey is GSSRHUQSZRAIFE-SCNRIBLKSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c1-12-20(26-7-6-24-11-26)19(16-5-4-15(22)9-18(16)28-12)25-27-10-13-2-3-14(21)8-17(13)23/h2-9,11-12,20H,10H2,1H3/b25-19-/t12-,20-/m0/s1.
What are the key properties of (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine?
(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine has a molecular weight of 436.73 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine is sourced from PubChem (CID 16728313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).