(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene

C18H18BrClO3 — CID 42587898

IUPAC(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene
SMILESCOc1cc2c(cc1OC)[C@](CBr)(c1ccc(Cl)cc1)OCC2
InChIInChI=1S/C18H18BrClO3/c1-21-16-9-12-7-8-23-18(11-19,15(12)10-17(16)22-2)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3/t18-/m0/s1
InChIKeyUHSYWYJAXALOGX-SFHVURJKSA-N
MW397.70 g/mol
LogP4.57
Rot. Bonds4

About (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene

(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene (PubChem CID 42587898) has the molecular formula C18H18BrClO3 and a molecular weight of 397.70 g/mol. Its IUPAC name is (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene.

Molecular Properties

Compound Name(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene
PubChem CID42587898
Molecular FormulaC18H18BrClO3
Molecular Weight397.70 g/mol
Exact Mass396.01
IUPAC Name(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene
SMILESCOc1cc2c(cc1OC)[C@](CBr)(c1ccc(Cl)cc1)OCC2
InChIInChI=1S/C18H18BrClO3/c1-21-16-9-12-7-8-23-18(11-19,15(12)10-17(16)22-2)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3/t18-/m0/s1
InChIKeyUHSYWYJAXALOGX-SFHVURJKSA-N
XLogP4.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene
CID 129364206
6,7-dimethoxy-1-(2-methoxyphenyl)-3,4-dihydroisochromen-1-ol
CID 86098098
6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 21423163
ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
CID 13015775
5,6-dimethoxy-1-(2-methylprop-2-enyl)-2,3-dihydroindene-1-carbaldehyde
CID 162733767
1-(2-aminoethyl)-5,6-dimethoxy-2,3-dihydroinden-1-ol
CID 82388999
2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
CID 154098412
1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
CID 20522804
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinane]
CID 134836282
2-(5-chloro-2-methoxyphenyl)-2-methyl-1,3-dioxolane
CID 82128354
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene?
The IUPAC name of (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene (CID 42587898) is (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene.
What is the SMILES notation for (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene?
The canonical SMILES for (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene is COc1cc2c(cc1OC)[C@](CBr)(c1ccc(Cl)cc1)OCC2.
What is the InChIKey of (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene?
The InChIKey is UHSYWYJAXALOGX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18BrClO3/c1-21-16-9-12-7-8-23-18(11-19,15(12)10-17(16)22-2)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene?
(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene has a molecular weight of 397.70 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene is sourced from PubChem (CID 42587898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).