(3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol

C20H19ClN2O2 — CID 44564249

IUPAC(3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc(Cl)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIInChI=1S/C20H19ClN2O2/c1-20(2)18(24)17(15-12-14(21)8-9-16(15)25-20)23-11-10-22-19(23)13-6-4-3-5-7-13/h3-12,17-18,24H,1-2H3/t17-,18+/m1/s1
InChIKeyYUWHIPMHJROMKH-MSOLQXFVSA-N
MW354.84 g/mol
LogP4.32
Rot. Bonds2

About (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol

(3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol (PubChem CID 44564249) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol
PubChem CID44564249
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc(Cl)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIInChI=1S/C20H19ClN2O2/c1-20(2)18(24)17(15-12-14(21)8-9-16(15)25-20)23-11-10-22-19(23)13-6-4-3-5-7-13/h3-12,17-18,24H,1-2H3/t17-,18+/m1/s1
InChIKeyYUWHIPMHJROMKH-MSOLQXFVSA-N
XLogP4.32
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol (CID 44564249) is (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol is CC1(C)Oc2ccc(Cl)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol?
The InChIKey is YUWHIPMHJROMKH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-20(2)18(24)17(15-12-14(21)8-9-16(15)25-20)23-11-10-22-19(23)13-6-4-3-5-7-13/h3-12,17-18,24H,1-2H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol?
(3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol has a molecular weight of 354.84 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-chloro-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 44564249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).