1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C22H20ClNO3 — CID 5172171

IUPAC1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1cccc(OCc3ccc(Cl)cc3)c1)NCC2
InChIInChI=1S/C22H20ClNO3/c23-17-6-4-14(5-7-17)13-27-18-3-1-2-16(10-18)22-19-12-21(26)20(25)11-15(19)8-9-24-22/h1-7,10-12,22,24-26H,8-9,13H2
InChIKeyCLUSUNPEIZSHOE-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.57
Rot. Bonds4

About 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 5172171) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID5172171
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1cccc(OCc3ccc(Cl)cc3)c1)NCC2
InChIInChI=1S/C22H20ClNO3/c23-17-6-4-14(5-7-17)13-27-18-3-1-2-16(10-18)22-19-12-21(26)20(25)11-15(19)8-9-24-22/h1-7,10-12,22,24-26H,8-9,13H2
InChIKeyCLUSUNPEIZSHOE-UHFFFAOYSA-N
XLogP4.57
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-chlorophenyl)methoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5023309
1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 20787389
(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 27108865
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554
1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3939481
6-methoxy-1-[3-(2-phenylethoxy)phenyl]-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4257573
1-(2,6-dichlorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4260900
2-[[6-methoxy-1-(3-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3466428
3-[3-[(4-chlorophenyl)methoxy]phenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110536407
4-[(4-chlorophenyl)methoxy]benzene-1,2-diol
CID 139941742
(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047650
(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 686375

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 5172171) is 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(c1cccc(OCc3ccc(Cl)cc3)c1)NCC2.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is CLUSUNPEIZSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-17-6-4-14(5-7-17)13-27-18-3-1-2-16(10-18)22-19-12-21(26)20(25)11-15(19)8-9-24-22/h1-7,10-12,22,24-26H,8-9,13H2.
What are the key properties of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 381.86 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 5172171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).