2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole

C23H22ClNO2 — CID 89298283

IUPAC2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)N(Cl)C2
InChIInChI=1S/C23H22ClNO2/c1-26-22-13-19-15-25(24)21(20(19)14-23(22)27-2)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,13-14,21H,12,15H2,1-2H3
InChIKeyORQIVSVYFHDWTN-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.62
Rot. Bonds5

About 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole

2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole (PubChem CID 89298283) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
PubChem CID89298283
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)N(Cl)C2
InChIInChI=1S/C23H22ClNO2/c1-26-22-13-19-15-25(24)21(20(19)14-23(22)27-2)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,13-14,21H,12,15H2,1-2H3
InChIKeyORQIVSVYFHDWTN-UHFFFAOYSA-N
XLogP5.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 24762885
5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
CID 45047887
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13184641
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 26791547
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
CID 69307329
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole?
The IUPAC name of 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole (CID 89298283) is 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole is COc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)N(Cl)C2.
What is the InChIKey of 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole?
The InChIKey is ORQIVSVYFHDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-26-22-13-19-15-25(24)21(20(19)14-23(22)27-2)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,13-14,21H,12,15H2,1-2H3.
What are the key properties of 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole?
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole has a molecular weight of 379.89 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 89298283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).