(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol

C29H35N3O4 — CID 123457126

IUPAC(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol
SMILESCCN(CC)c1ccc(C=Cc2ccc(N(CC)CCO[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C29H35N3O4/c1-4-30(5-2)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)31(6-3)21-22-36-29(33)25-13-19-28(20-14-25)32(34)35/h7-20,29,33H,4-6,21-22H2,1-3H3/t29-/m0/s1
InChIKeyKNGKGOVSLWYPNO-LJAQVGFWSA-N
MW489.62 g/mol
LogP6.15
Rot. Bonds13

About (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol

(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol (PubChem CID 123457126) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol.

Molecular Properties

Compound Name(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol
PubChem CID123457126
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol
SMILESCCN(CC)c1ccc(C=Cc2ccc(N(CC)CCO[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C29H35N3O4/c1-4-30(5-2)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)31(6-3)21-22-36-29(33)25-13-19-28(20-14-25)32(34)35/h7-20,29,33H,4-6,21-22H2,1-3H3/t29-/m0/s1
InChIKeyKNGKGOVSLWYPNO-LJAQVGFWSA-N
XLogP6.15
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
CID 59926070
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
(N-ethyl-4-nitroanilino)methanol
CID 19938996
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
CID 23774723
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
(4-nitrophenyl)-(2-trimethylsilylethoxymethoxy)methanol
CID 68894749
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238

Frequently Asked Questions

What is the IUPAC name of (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol?
The IUPAC name of (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol (CID 123457126) is (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol.
What is the SMILES notation for (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol?
The canonical SMILES for (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol is CCN(CC)c1ccc(C=Cc2ccc(N(CC)CCO[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol?
The InChIKey is KNGKGOVSLWYPNO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-4-30(5-2)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)31(6-3)21-22-36-29(33)25-13-19-28(20-14-25)32(34)35/h7-20,29,33H,4-6,21-22H2,1-3H3/t29-/m0/s1.
What are the key properties of (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol?
(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol has a molecular weight of 489.62 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol is sourced from PubChem (CID 123457126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).