benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H22FNO4 — CID 118387264

IUPACbenzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cccc2c1CCN(C(=O)OCc1ccccc1)C2c1cc(F)ccc1O
InChIInChI=1S/C24H22FNO4/c1-29-22-9-5-8-19-18(22)12-13-26(23(19)20-14-17(25)10-11-21(20)27)24(28)30-15-16-6-3-2-4-7-16/h2-11,14,23,27H,12-13,15H2,1H3
InChIKeyVUBPYGSHZXTEMB-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.82
Rot. Bonds4

About benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387264) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387264
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Namebenzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cccc2c1CCN(C(=O)OCc1ccccc1)C2c1cc(F)ccc1O
InChIInChI=1S/C24H22FNO4/c1-29-22-9-5-8-19-18(22)12-13-26(23(19)20-14-17(25)10-11-21(20)27)24(28)30-15-16-6-3-2-4-7-16/h2-11,14,23,27H,12-13,15H2,1H3
InChIKeyVUBPYGSHZXTEMB-UHFFFAOYSA-N
XLogP4.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387597
benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387329
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 174673356
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387264) is benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cccc2c1CCN(C(=O)OCc1ccccc1)C2c1cc(F)ccc1O.
What is the InChIKey of benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VUBPYGSHZXTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-29-22-9-5-8-19-18(22)12-13-26(23(19)20-14-17(25)10-11-21(20)27)24(28)30-15-16-6-3-2-4-7-16/h2-11,14,23,27H,12-13,15H2,1H3.
What are the key properties of benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).