(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

C28H27NO3 — CID 118184777

IUPAC(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CC2)cc1
InChIInChI=1S/C28H27NO3/c1-28(23-9-2-19(3-10-23)4-15-27(31)32)26-14-13-25(30)18-22(26)16-17-29(28)24-11-7-21(8-12-24)20-5-6-20/h2-4,7-15,18,20,30H,5-6,16-17H2,1H3,(H,31,32)/b15-4+
InChIKeyPPPWPXYBBQNZFG-SYZQJQIISA-N
MW425.53 g/mol
LogP5.69
Rot. Bonds5

About (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118184777) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID118184777
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CC2)cc1
InChIInChI=1S/C28H27NO3/c1-28(23-9-2-19(3-10-23)4-15-27(31)32)26-14-13-25(30)18-22(26)16-17-29(28)24-11-7-21(8-12-24)20-5-6-20/h2-4,7-15,18,20,30H,5-6,16-17H2,1H3,(H,31,32)/b15-4+
InChIKeyPPPWPXYBBQNZFG-SYZQJQIISA-N
XLogP5.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118184777) is (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CC2)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is PPPWPXYBBQNZFG-SYZQJQIISA-N. The full InChI is InChI=1S/C28H27NO3/c1-28(23-9-2-19(3-10-23)4-15-27(31)32)26-14-13-25(30)18-22(26)16-17-29(28)24-11-7-21(8-12-24)20-5-6-20/h2-4,7-15,18,20,30H,5-6,16-17H2,1H3,(H,31,32)/b15-4+.
What are the key properties of (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118184777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).