2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H16F3NO4 — CID 174238128

IUPAC2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CC(=O)N1Cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2CC1C(=O)O
InChIInChI=1S/C20H16F3NO4/c1-2-18(25)24-11-13-9-16(6-3-12(13)10-17(24)19(26)27)28-15-7-4-14(5-8-15)20(21,22)23/h2-9,17H,1,10-11H2,(H,26,27)
InChIKeySMUYPCSHGYYUHM-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.02
Rot. Bonds4

About 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 174238128) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID174238128
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CC(=O)N1Cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2CC1C(=O)O
InChIInChI=1S/C20H16F3NO4/c1-2-18(25)24-11-13-9-16(6-3-12(13)10-17(24)19(26)27)28-15-7-4-14(5-8-15)20(21,22)23/h2-9,17H,1,10-11H2,(H,26,27)
InChIKeySMUYPCSHGYYUHM-UHFFFAOYSA-N
XLogP4.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169116390
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium
CID 169116135
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 174238128) is 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C=CC(=O)N1Cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2CC1C(=O)O.
What is the InChIKey of 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SMUYPCSHGYYUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-2-18(25)24-11-13-9-16(6-3-12(13)10-17(24)19(26)27)28-15-7-4-14(5-8-15)20(21,22)23/h2-9,17H,1,10-11H2,(H,26,27).
What are the key properties of 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 391.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 174238128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).