(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol

C21H23NO2 — CID 143692858

IUPAC(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol
SMILESC=C/C(=C\C=C(/C)C(O)N(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C21H23NO2/c1-4-20(24-3)16-15-17(2)21(23)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-16,21,23H,1H2,2-3H3/b17-15+,20-16+
InChIKeyPOKVKFVEDZTREH-XBTKLTQZSA-N
MW321.42 g/mol
LogP4.81
Rot. Bonds7

About (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol

(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol (PubChem CID 143692858) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol
PubChem CID143692858
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol
SMILESC=C/C(=C\C=C(/C)C(O)N(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C21H23NO2/c1-4-20(24-3)16-15-17(2)21(23)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-16,21,23H,1H2,2-3H3/b17-15+,20-16+
InChIKeyPOKVKFVEDZTREH-XBTKLTQZSA-N
XLogP4.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol
CID 10989171
[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl] bis(4-methoxyphenyl) phosphite
CID 138718891
(3E,5E)-N-benzhydryl-3-ethenyl-6-methoxyhepta-3,5-dien-2-amine
CID 142487241
1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol
CID 70574818
methyl 2-hydroxy-2-[N-(2-methylprop-2-enoyl)anilino]acetate
CID 139781514
N-methoxy-N-phenylprop-2-enamide
CID 11816178
methyl 2-methylpropanoate;prop-2-enoic acid;styrene
CID 174972609
1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol
CID 57000132
2-ethenyl-N-phenyl-N-propan-2-ylaniline
CID 134354735
(3S,4R)-3-(N-phenylanilino)undec-1-en-4-ol
CID 10893099
1,1-bis(N-phenylanilino)propan-2-one
CID 141093268
4-methyl-N-(4-methylphenyl)-N-[(3E,5E)-6-methyl-7-(4-phenylphenyl)octa-1,3,5-trien-3-yl]aniline
CID 118242606

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol (CID 143692858) is (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol is C=C/C(=C\C=C(/C)C(O)N(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol?
The InChIKey is POKVKFVEDZTREH-XBTKLTQZSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-20(24-3)16-15-17(2)21(23)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-16,21,23H,1H2,2-3H3/b17-15+,20-16+.
What are the key properties of (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol?
(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol has a molecular weight of 321.42 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol is sourced from PubChem (CID 143692858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).