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

C18H19ClO3 — CID 129364206

IUPAC(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene
SMILESCOc1cc2c(cc1OC)[C@](C)(c1ccc(Cl)cc1)OCC2
InChIInChI=1S/C18H19ClO3/c1-18(13-4-6-14(19)7-5-13)15-11-17(21-3)16(20-2)10-12(15)8-9-22-18/h4-7,10-11H,8-9H2,1-3H3/t18-/m0/s1
InChIKeyUVZZYLFKVHFSEN-SFHVURJKSA-N
MW318.80 g/mol
LogP4.19
Rot. Bonds3

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

(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene (PubChem CID 129364206) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene
PubChem CID129364206
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene
SMILESCOc1cc2c(cc1OC)[C@](C)(c1ccc(Cl)cc1)OCC2
InChIInChI=1S/C18H19ClO3/c1-18(13-4-6-14(19)7-5-13)15-11-17(21-3)16(20-2)10-12(15)8-9-22-18/h4-7,10-11H,8-9H2,1-3H3/t18-/m0/s1
InChIKeyUVZZYLFKVHFSEN-SFHVURJKSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(bromomethyl)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisochromene
CID 42587898
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
2-(5-chloro-2-methoxyphenyl)-2-methyl-1,3-dioxolane
CID 82128354
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
6,7-dimethoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 126797077
1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine
CID 13015827
1-(2-aminoethyl)-5,6-dimethoxy-2,3-dihydroinden-1-ol
CID 82388999
1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
CID 70542592
(2S,11bR)-2-(4-chlorophenyl)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,10-diol
CID 71562963

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene (CID 129364206) is (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene is COc1cc2c(cc1OC)[C@](C)(c1ccc(Cl)cc1)OCC2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene?
The InChIKey is UVZZYLFKVHFSEN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-18(13-4-6-14(19)7-5-13)15-11-17(21-3)16(20-2)10-12(15)8-9-22-18/h4-7,10-11H,8-9H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene?
(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene has a molecular weight of 318.80 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene is sourced from PubChem (CID 129364206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).