4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid

C19H20ClNO2 — CID 124574455

IUPAC4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
SMILESO=C(O)CCCN1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1
InChIInChI=1S/C19H20ClNO2/c20-17-9-8-15-12-18(14-5-2-1-3-6-14)21(13-16(15)11-17)10-4-7-19(22)23/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,22,23)/t18-/m0/s1
InChIKeyLUQGEJMOFJWQSU-SFHVURJKSA-N
MW329.83 g/mol
LogP4.30
Rot. Bonds5

About 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid

4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid (PubChem CID 124574455) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
PubChem CID124574455
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
SMILESO=C(O)CCCN1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1
InChIInChI=1S/C19H20ClNO2/c20-17-9-8-15-12-18(14-5-2-1-3-6-14)21(13-16(15)11-17)10-4-7-19(22)23/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,22,23)/t18-/m0/s1
InChIKeyLUQGEJMOFJWQSU-SFHVURJKSA-N
XLogP4.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid?
The IUPAC name of 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid (CID 124574455) is 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid is O=C(O)CCCN1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid?
The InChIKey is LUQGEJMOFJWQSU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-17-9-8-15-12-18(14-5-2-1-3-6-14)21(13-16(15)11-17)10-4-7-19(22)23/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,22,23)/t18-/m0/s1.
What are the key properties of 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid?
4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid has a molecular weight of 329.83 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid is sourced from PubChem (CID 124574455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).