N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline

C27H30FNO2 — CID 70288235

IUPACN-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
SMILESC=C(OC)[C@@H](CCN(c1ccccc1)c1ccccc1)C[C@@H](OC)c1ccc(F)cc1
InChIInChI=1S/C27H30FNO2/c1-21(30-2)23(20-27(31-3)22-14-16-24(28)17-15-22)18-19-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,23,27H,1,18-20H2,2-3H3/t23-,27+/m0/s1
InChIKeyJTDHFMPHZKECOR-WNCULLNHSA-N
MW419.54 g/mol
LogP6.91
Rot. Bonds11

About N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline

N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline (PubChem CID 70288235) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
PubChem CID70288235
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC NameN-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
SMILESC=C(OC)[C@@H](CCN(c1ccccc1)c1ccccc1)C[C@@H](OC)c1ccc(F)cc1
InChIInChI=1S/C27H30FNO2/c1-21(30-2)23(20-27(31-3)22-14-16-24(28)17-15-22)18-19-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,23,27H,1,18-20H2,2-3H3/t23-,27+/m0/s1
InChIKeyJTDHFMPHZKECOR-WNCULLNHSA-N
XLogP6.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
CID 139490254
(2S)-2-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
CID 87596608
methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
CID 87136249
(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
CID 59568886
(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 52946921
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxy-6-[methyl(thiophen-2-yl)amino]hexanamide
CID 87136092
(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
CID 68841276
methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
CID 66754829
3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004565
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 139920373
N-[(2S)-2-methoxy-2-phenylethyl]-N-methylprop-1-en-2-amine
CID 156874668

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline?
The IUPAC name of N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline (CID 70288235) is N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline.
What is the SMILES notation for N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline?
The canonical SMILES for N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline is C=C(OC)[C@@H](CCN(c1ccccc1)c1ccccc1)C[C@@H](OC)c1ccc(F)cc1.
What is the InChIKey of N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline?
The InChIKey is JTDHFMPHZKECOR-WNCULLNHSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-21(30-2)23(20-27(31-3)22-14-16-24(28)17-15-22)18-19-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,23,27H,1,18-20H2,2-3H3/t23-,27+/m0/s1.
What are the key properties of N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline?
N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline has a molecular weight of 419.54 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline is sourced from PubChem (CID 70288235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).