(Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal

C29H34N2O2 — CID 177406918

IUPAC(Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal
SMILESCOc1ccc([C@H](/C=C(/C)C=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-21(20-32)19-28(22-11-17-27(33-6)18-12-22)29(23-7-13-25(14-8-23)30(2)3)24-9-15-26(16-10-24)31(4)5/h7-20,28-29H,1-6H3/b21-19-/t28-/m0/s1
InChIKeySNCMFIVSAWCVHS-WMVCGJOFSA-N
MW442.60 g/mol
LogP5.89
Rot. Bonds9

About (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal

(Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal (PubChem CID 177406918) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal.

Molecular Properties

Compound Name(Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal
PubChem CID177406918
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal
SMILESCOc1ccc([C@H](/C=C(/C)C=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-21(20-32)19-28(22-11-17-27(33-6)18-12-22)29(23-7-13-25(14-8-23)30(2)3)24-9-15-26(16-10-24)31(4)5/h7-20,28-29H,1-6H3/b21-19-/t28-/m0/s1
InChIKeySNCMFIVSAWCVHS-WMVCGJOFSA-N
XLogP5.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
(2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylpent-3-enal
CID 102265565
2-[4-(dimethylamino)phenyl]-2-hydroxy-1-(4-methoxyphenyl)ethanone
CID 23319775
4-[[4-(dimethylamino)phenyl]-[(4-methoxyphenyl)methoxy]methyl]-N,N-dimethylaniline
CID 154413110
[4-(dimethylamino)phenyl]-(4-methoxyphenyl)-(4-propan-2-ylphenyl)methanol
CID 101076282
bis[4-(4-methoxy-N-methylanilino)phenyl]methanol
CID 139653192
ethane;1-methoxy-4-methylbenzene;N,N,4-trimethylaniline
CID 142497579
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863087
(S)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863286
[4-(dimethylamino)phenyl]-(3-methoxyphenyl)methanol
CID 63893480
(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal
CID 139251026
(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methanol
CID 63895776

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal?
The IUPAC name of (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal (CID 177406918) is (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal.
What is the SMILES notation for (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal?
The canonical SMILES for (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal is COc1ccc([C@H](/C=C(/C)C=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal?
The InChIKey is SNCMFIVSAWCVHS-WMVCGJOFSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21(20-32)19-28(22-11-17-27(33-6)18-12-22)29(23-7-13-25(14-8-23)30(2)3)24-9-15-26(16-10-24)31(4)5/h7-20,28-29H,1-6H3/b21-19-/t28-/m0/s1.
What are the key properties of (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal?
(Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal has a molecular weight of 442.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-5,5-bis[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-2-methylpent-2-enal is sourced from PubChem (CID 177406918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).