(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C26H28F3NO2 — CID 163673057

IUPAC(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=Cc1cc2c(cc1C)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C26H28F3NO2/c1-6-18-13-20-19(9-15(18)2)10-16(3)30(14-26(4,5)29)25(20)24-21(27)11-17(12-22(24)28)7-8-23(31)32/h6-9,11-13,16,25H,1,10,14H2,2-5H3,(H,31,32)/b8-7+
InChIKeyJEGDRORWZRQUER-BQYQJAHWSA-N
MW443.51 g/mol
LogP6.10
Rot. Bonds6

About (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 163673057) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID163673057
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=Cc1cc2c(cc1C)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C26H28F3NO2/c1-6-18-13-20-19(9-15(18)2)10-16(3)30(14-26(4,5)29)25(20)24-21(27)11-17(12-22(24)28)7-8-23(31)32/h6-9,11-13,16,25H,1,10,14H2,2-5H3,(H,31,32)/b8-7+
InChIKeyJEGDRORWZRQUER-BQYQJAHWSA-N
XLogP6.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid with MolForge

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
US10087191, Example 93
CID 124148312
US10087191, Example 59
CID 124148507
US10087191, Example 34
CID 124148854
US10087191, Example 43
CID 124148950
(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
CID 71461723
Piperazine, 1-methyl-4-((2-(phenylmethyl)phenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6445591
Piperazine, 1-(1-methylethyl)-4-((2-(phenylmethyl)phenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6445594
Piperazine, 1-methyl-4-(phenyl(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:2)
CID 6445890
Piperazine, 1-(phenylmethyl)-4-((6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:2)
CID 6446171
Piperazine, 1-(7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6446928

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 163673057) is (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is C=Cc1cc2c(cc1C)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is JEGDRORWZRQUER-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-6-18-13-20-19(9-15(18)2)10-16(3)30(14-26(4,5)29)25(20)24-21(27)11-17(12-22(24)28)7-8-23(31)32/h6-9,11-13,16,25H,1,10,14H2,2-5H3,(H,31,32)/b8-7+.
What are the key properties of (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 443.51 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 163673057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).