1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate

C34H32FN2O4- — CID 90731398

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)C(C=C([O-])CN1CCc2ccccc2C1)COCc1ccccc1
InChIInChI=1S/C34H33FN2O4/c35-29-10-14-32(15-11-29)41-33-16-12-30(13-17-33)36-34(39)28(24-40-23-25-6-2-1-3-7-25)20-31(38)22-37-19-18-26-8-4-5-9-27(26)21-37/h1-17,20,28,38H,18-19,21-24H2,(H,36,39)/p-1
InChIKeyKSZJYIOFAHPKSK-UHFFFAOYSA-M
MW551.64 g/mol
LogP5.69
Rot. Bonds11

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate (PubChem CID 90731398) has the molecular formula C34H32FN2O4- and a molecular weight of 551.64 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate
PubChem CID90731398
Molecular FormulaC34H32FN2O4-
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)C(C=C([O-])CN1CCc2ccccc2C1)COCc1ccccc1
InChIInChI=1S/C34H33FN2O4/c35-29-10-14-32(15-11-29)41-33-16-12-30(13-17-33)36-34(39)28(24-40-23-25-6-2-1-3-7-25)20-31(38)22-37-19-18-26-8-4-5-9-27(26)21-37/h1-17,20,28,38H,18-19,21-24H2,(H,36,39)/p-1
InChIKeyKSZJYIOFAHPKSK-UHFFFAOYSA-M
XLogP5.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate 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

2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenoxyphenyl)propanamide
CID 109024615
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254
(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 174636605
(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 174707146

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate (CID 90731398) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)C(C=C([O-])CN1CCc2ccccc2C1)COCc1ccccc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate?
The InChIKey is KSZJYIOFAHPKSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33FN2O4/c35-29-10-14-32(15-11-29)41-33-16-12-30(13-17-33)36-34(39)28(24-40-23-25-6-2-1-3-7-25)20-31(38)22-37-19-18-26-8-4-5-9-27(26)21-37/h1-17,20,28,38H,18-19,21-24H2,(H,36,39)/p-1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate has a molecular weight of 551.64 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate is sourced from PubChem (CID 90731398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).