2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline

C37H30ClNO2 — CID 132966844

IUPAC2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(=C1c3ccccc3-c3ccccc31)C(c1ccc(Cl)cc1)N(Cc1ccccc1)C2
InChIInChI=1S/C37H30ClNO2/c1-40-33-20-26-23-39(22-24-10-4-3-5-11-24)37(25-16-18-27(38)19-17-25)36(32(26)21-34(33)41-2)35-30-14-8-6-12-28(30)29-13-7-9-15-31(29)35/h3-21,37H,22-23H2,1-2H3
InChIKeyDJDNCLPXNVIHPU-UHFFFAOYSA-N
MW556.11 g/mol
LogP9.05
Rot. Bonds5

About 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline

2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline (PubChem CID 132966844) has the molecular formula C37H30ClNO2 and a molecular weight of 556.11 g/mol. Its IUPAC name is 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline
PubChem CID132966844
Molecular FormulaC37H30ClNO2
Molecular Weight556.11 g/mol
Exact Mass555.20
IUPAC Name2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(=C1c3ccccc3-c3ccccc31)C(c1ccc(Cl)cc1)N(Cc1ccccc1)C2
InChIInChI=1S/C37H30ClNO2/c1-40-33-20-26-23-39(22-24-10-4-3-5-11-24)37(25-16-18-27(38)19-17-25)36(32(26)21-34(33)41-2)35-30-14-8-6-12-28(30)29-13-7-9-15-31(29)35/h3-21,37H,22-23H2,1-2H3
InChIKeyDJDNCLPXNVIHPU-UHFFFAOYSA-N
XLogP9.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Metofoline
CID 16538
7-(Benzyloxy)-1-[4-(benzyloxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 13892139
(1R)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 44584678
(1R)-1-(4-chlorophenyl)-2-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
CID 9998705
(S)-1-(4-Chloro-phenyl)-2-((S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinolin-1-yl)-ethanol
CID 10498834
(1S)-1-(4-chlorophenyl)-2-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
CID 10498835
(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride
CID 53484052
(2S,11bR)-2-(4-chlorophenyl)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,10-diol
CID 71562963
(2R,11bR)-2-(4-chlorophenyl)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,10-diol
CID 71562964
bis[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 132942889
1-(2-Chlorophenyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 2835006
Isoquinoline, 1,2,3,4-tetrahydro-1-(3-chlorophenethyl)-6,7-dimethoxy-2-methyl-, hydrochloride
CID 45518

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline?
The IUPAC name of 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline (CID 132966844) is 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline.
What is the SMILES notation for 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline?
The canonical SMILES for 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline is COc1cc2c(cc1OC)C(=C1c3ccccc3-c3ccccc31)C(c1ccc(Cl)cc1)N(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline?
The InChIKey is DJDNCLPXNVIHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30ClNO2/c1-40-33-20-26-23-39(22-24-10-4-3-5-11-24)37(25-16-18-27(38)19-17-25)36(32(26)21-34(33)41-2)35-30-14-8-6-12-28(30)29-13-7-9-15-31(29)35/h3-21,37H,22-23H2,1-2H3.
What are the key properties of 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline?
2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline has a molecular weight of 556.11 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline is sourced from PubChem (CID 132966844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).