(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene

C18H19BrO3 — CID 10713728

IUPAC(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene
SMILESCO[C@H]1c2ccccc2O[C@@](OC)(c2ccc(C)cc2)[C@H]1Br
InChIInChI=1S/C18H19BrO3/c1-12-8-10-13(11-9-12)18(21-3)17(19)16(20-2)14-6-4-5-7-15(14)22-18/h4-11,16-17H,1-3H3/t16-,17-,18-/m0/s1
InChIKeyRRIAPZDZMPPPOX-BZSNNMDCSA-N
MW363.25 g/mol
LogP4.34
Rot. Bonds3

About (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene

(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene (PubChem CID 10713728) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene.

Molecular Properties

Compound Name(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene
PubChem CID10713728
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene
SMILESCO[C@H]1c2ccccc2O[C@@](OC)(c2ccc(C)cc2)[C@H]1Br
InChIInChI=1S/C18H19BrO3/c1-12-8-10-13(11-9-12)18(21-3)17(19)16(20-2)14-6-4-5-7-15(14)22-18/h4-11,16-17H,1-3H3/t16-,17-,18-/m0/s1
InChIKeyRRIAPZDZMPPPOX-BZSNNMDCSA-N
XLogP4.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene?
The IUPAC name of (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene (CID 10713728) is (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene.
What is the SMILES notation for (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene?
The canonical SMILES for (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene is CO[C@H]1c2ccccc2O[C@@](OC)(c2ccc(C)cc2)[C@H]1Br.
What is the InChIKey of (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene?
The InChIKey is RRIAPZDZMPPPOX-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-12-8-10-13(11-9-12)18(21-3)17(19)16(20-2)14-6-4-5-7-15(14)22-18/h4-11,16-17H,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene?
(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene has a molecular weight of 363.25 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene is sourced from PubChem (CID 10713728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).