methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate

C27H28FNO3 — CID 134949704

IUPACmethyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate
SMILESCCN(c1ccc(OC)cc1)[C@](C/C=C/c1ccccc1)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3/c1-4-29(24-16-18-25(31-2)19-17-24)27(26(30)32-3,22-12-14-23(28)15-13-22)20-8-11-21-9-6-5-7-10-21/h5-19H,4,20H2,1-3H3/b11-8+/t27-/m0/s1
InChIKeyOLPQTCFZHJFBPG-HSDHKRTLSA-N
MW433.52 g/mol
LogP5.83
Rot. Bonds9

About methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate

methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate (PubChem CID 134949704) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate
PubChem CID134949704
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Namemethyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate
SMILESCCN(c1ccc(OC)cc1)[C@](C/C=C/c1ccccc1)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3/c1-4-29(24-16-18-25(31-2)19-17-24)27(26(30)32-3,22-12-14-23(28)15-13-22)20-8-11-21-9-6-5-7-10-21/h5-19H,4,20H2,1-3H3/b11-8+/t27-/m0/s1
InChIKeyOLPQTCFZHJFBPG-HSDHKRTLSA-N
XLogP5.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482
1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate
CID 101473255
4-methoxy-N-[(E)-3-phenylprop-2-enyl]-N-propylaniline
CID 154621294
dimethyl 2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 101398643
N,2-bis(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 42696235
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
CID 146162567
methyl 2-anilino-2-(4-fluorophenyl)butanoate
CID 60992178
N-[(E)-4-(4-fluorophenyl)-1,1-diphenylbut-3-enyl]benzamide
CID 171061420
N-(cyclopropylmethyl)-3-(4-methoxyphenyl)-N-methyl-6-phenylhex-5-en-3-amine
CID 150436491
4-tert-butyl-N-(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 42696245
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
4-methoxy-N-octyl-N-[(E)-3-phenylprop-2-enyl]aniline
CID 138518680

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate (CID 134949704) is methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate is CCN(c1ccc(OC)cc1)[C@](C/C=C/c1ccccc1)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate?
The InChIKey is OLPQTCFZHJFBPG-HSDHKRTLSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-4-29(24-16-18-25(31-2)19-17-24)27(26(30)32-3,22-12-14-23(28)15-13-22)20-8-11-21-9-6-5-7-10-21/h5-19H,4,20H2,1-3H3/b11-8+/t27-/m0/s1.
What are the key properties of methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate?
methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate has a molecular weight of 433.52 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate is sourced from PubChem (CID 134949704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).