(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal

C28H32N2O — CID 102265564

IUPAC(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal
SMILESC/C(=C\[C@@H](C=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-21(22-9-7-6-8-10-22)19-25(20-31)28(23-11-15-26(16-12-23)29(2)3)24-13-17-27(18-14-24)30(4)5/h6-20,25,28H,1-5H3/b21-19+/t25-/m0/s1
InChIKeyFRVMAPVKJXIZAU-NFRPBIJRSA-N
MW412.58 g/mol
LogP5.87
Rot. Bonds8

About (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal

(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal (PubChem CID 102265564) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal.

Molecular Properties

Compound Name(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal
PubChem CID102265564
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal
SMILESC/C(=C\[C@@H](C=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-21(22-9-7-6-8-10-22)19-25(20-31)28(23-11-15-26(16-12-23)29(2)3)24-13-17-27(18-14-24)30(4)5/h6-20,25,28H,1-5H3/b21-19+/t25-/m0/s1
InChIKeyFRVMAPVKJXIZAU-NFRPBIJRSA-N
XLogP5.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylpent-3-enal
CID 102265565
3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one
CID 122221723
(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal
CID 139251026
N,N-dimethyl-4-[(Z)-3-phenylbut-2-en-2-yl]aniline
CID 21335817
2,2-bis[4-(dimethylamino)phenyl]acetaldehyde
CID 54292070
2-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one;hydrochloride
CID 172756921
(E)-3-[4-(dimethylamino)phenyl]but-2-enal
CID 102200939
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]benzaldehyde
CID 102222128
CID 102282703
CID 102282703
N,N-dimethyl-4-[(E)-1-phenylprop-1-enyl]aniline
CID 5382979
acetaldehyde;N,N-dimethylaniline
CID 158535205

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal?
The IUPAC name of (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal (CID 102265564) is (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal.
What is the SMILES notation for (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal?
The canonical SMILES for (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal is C/C(=C\[C@@H](C=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1ccccc1.
What is the InChIKey of (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal?
The InChIKey is FRVMAPVKJXIZAU-NFRPBIJRSA-N. The full InChI is InChI=1S/C28H32N2O/c1-21(22-9-7-6-8-10-22)19-25(20-31)28(23-11-15-26(16-12-23)29(2)3)24-13-17-27(18-14-24)30(4)5/h6-20,25,28H,1-5H3/b21-19+/t25-/m0/s1.
What are the key properties of (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal?
(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal has a molecular weight of 412.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal is sourced from PubChem (CID 102265564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).