methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C29H27FN2O5 — CID 25158117

IUPACmethyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3cccc(F)c3)C2)c1
InChIInChI=1S/C29H27FN2O5/c1-19(33)32-28(21-10-6-11-23(30)14-21)16-27(31-32)20-9-7-12-24(15-20)37-17-22-8-4-5-13-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+
InChIKeyLDNWTMMGMSLAHP-NLRVBDNBSA-N
MW502.54 g/mol
LogP5.26
Rot. Bonds8

About methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 25158117) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID25158117
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Namemethyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3cccc(F)c3)C2)c1
InChIInChI=1S/C29H27FN2O5/c1-19(33)32-28(21-10-6-11-23(30)14-21)16-27(31-32)20-9-7-12-24(15-20)37-17-22-8-4-5-13-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+
InChIKeyLDNWTMMGMSLAHP-NLRVBDNBSA-N
XLogP5.26
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate 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

methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 25156649
methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate
CID 139758714
1-[(3S)-3,5-bis(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97310245
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
N-[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 71844547
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
methyl (E)-3-methoxy-2-[2-[[3-(prop-2-enylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532538

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 25158117) is methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3cccc(F)c3)C2)c1.
What is the InChIKey of methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is LDNWTMMGMSLAHP-NLRVBDNBSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-19(33)32-28(21-10-6-11-23(30)14-21)16-27(31-32)20-9-7-12-24(15-20)37-17-22-8-4-5-13-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+.
What are the key properties of methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 502.54 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 25158117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).