methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate

C26H27NO4 — CID 68773263

IUPACmethyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OCC(O)CNCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-30-26(29)25(22-10-6-3-7-11-22)16-20-12-14-24(15-13-20)31-19-23(28)18-27-17-21-8-4-2-5-9-21/h2-16,23,27-28H,17-19H2,1H3
InChIKeyBEFOZDKHHFNUQB-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.93
Rot. Bonds10

About methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate

methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate (PubChem CID 68773263) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
PubChem CID68773263
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OCC(O)CNCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-30-26(29)25(22-10-6-3-7-11-22)16-20-12-14-24(15-13-20)31-19-23(28)18-27-17-21-8-4-2-5-9-21/h2-16,23,27-28H,17-19H2,1H3
InChIKeyBEFOZDKHHFNUQB-UHFFFAOYSA-N
XLogP3.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
CID 68772979
methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
CID 68772093
methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 42606027
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
CID 68771070
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
methyl (E)-3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591476
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate?
The IUPAC name of methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate (CID 68773263) is methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate is COC(=O)C(=Cc1ccc(OCC(O)CNCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate?
The InChIKey is BEFOZDKHHFNUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-26(29)25(22-10-6-3-7-11-22)16-20-12-14-24(15-13-20)31-19-23(28)18-27-17-21-8-4-2-5-9-21/h2-16,23,27-28H,17-19H2,1H3.
What are the key properties of methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate?
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate has a molecular weight of 417.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 68773263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).