methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate

C29H32FNO7 — CID 68771070

IUPACmethyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)c(OC)c1)c1ccc(OCC(O)CNCC(OC)Oc2ccccc2)cc1
InChIInChI=1S/C29H32FNO7/c1-34-27-16-20(9-14-26(27)30)15-25(29(33)36-3)21-10-12-23(13-11-21)37-19-22(32)17-31-18-28(35-2)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3
InChIKeyYTFCVOVWEWLWHG-UHFFFAOYSA-N
MW525.57 g/mol
LogP3.93
Rot. Bonds14

About methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate

methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate (PubChem CID 68771070) has the molecular formula C29H32FNO7 and a molecular weight of 525.57 g/mol. Its IUPAC name is methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
PubChem CID68771070
Molecular FormulaC29H32FNO7
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Namemethyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)c(OC)c1)c1ccc(OCC(O)CNCC(OC)Oc2ccccc2)cc1
InChIInChI=1S/C29H32FNO7/c1-34-27-16-20(9-14-26(27)30)15-25(29(33)36-3)21-10-12-23(13-11-21)37-19-22(32)17-31-18-28(35-2)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3
InChIKeyYTFCVOVWEWLWHG-UHFFFAOYSA-N
XLogP3.93
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-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

3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide
CID 68774808
methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
CID 68772979
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 42606027
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
methyl (E)-3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591476
methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606490
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
CID 2421328
methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
CID 68772093
methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606836

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate (CID 68771070) is methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate is COC(=O)C(=Cc1ccc(F)c(OC)c1)c1ccc(OCC(O)CNCC(OC)Oc2ccccc2)cc1.
What is the InChIKey of methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate?
The InChIKey is YTFCVOVWEWLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO7/c1-34-27-16-20(9-14-26(27)30)15-25(29(33)36-3)21-10-12-23(13-11-21)37-19-22(32)17-31-18-28(35-2)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3.
What are the key properties of methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate?
methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate has a molecular weight of 525.57 g/mol, XLogP of 3.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 68771070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).