benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane

C29H32FNO5 — CID 143062392

IUPACbenzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CN/C(=C\c1cccc(F)c1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H20FNO4.C5H12O/c25-21-13-7-12-20(23(21)29-15-18-8-3-1-4-9-18)14-22(26-17-27)24(28)30-16-19-10-5-2-6-11-19;1-5(2,3)6-4/h1-14,17H,15-16H2,(H,26,27);1-4H3/b22-14-;
InChIKeyBIZOVTYBLSXVLU-YDHFHHHVSA-N
MW493.58 g/mol
LogP5.67
Rot. Bonds9

About benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane

benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane (PubChem CID 143062392) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane.

Molecular Properties

Compound Namebenzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane
PubChem CID143062392
Molecular FormulaC29H32FNO5
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Namebenzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CN/C(=C\c1cccc(F)c1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H20FNO4.C5H12O/c25-21-13-7-12-20(23(21)29-15-18-8-3-1-4-9-18)14-22(26-17-27)24(28)30-16-19-10-5-2-6-11-19;1-5(2,3)6-4/h1-14,17H,15-16H2,(H,26,27);1-4H3/b22-14-;
InChIKeyBIZOVTYBLSXVLU-YDHFHHHVSA-N
XLogP5.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177388301
ethyl (Z)-2-formamido-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 5368608
methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 121354433
benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177452491
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
benzyl 3-ethyl-2-formamidopent-2-enoate
CID 71389094
N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610717
(3-fluoro-2-phenylmethoxyphenyl) acetate
CID 10491566
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate
CID 123803423
methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate
CID 76598642

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane?
The IUPAC name of benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane (CID 143062392) is benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane.
What is the SMILES notation for benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane?
The canonical SMILES for benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane is COC(C)(C)C.O=CN/C(=C\c1cccc(F)c1OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane?
The InChIKey is BIZOVTYBLSXVLU-YDHFHHHVSA-N. The full InChI is InChI=1S/C24H20FNO4.C5H12O/c25-21-13-7-12-20(23(21)29-15-18-8-3-1-4-9-18)14-22(26-17-27)24(28)30-16-19-10-5-2-6-11-19;1-5(2,3)6-4/h1-14,17H,15-16H2,(H,26,27);1-4H3/b22-14-;.
What are the key properties of benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane?
benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane has a molecular weight of 493.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane is sourced from PubChem (CID 143062392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).