2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol

C17H21NO — CID 89344788

IUPAC2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol
SMILESC=C/C(=C\C(=C/C)\C=C\c1ccccc1O)N(C)C
InChIInChI=1S/C17H21NO/c1-5-14(13-16(6-2)18(3)4)11-12-15-9-7-8-10-17(15)19/h5-13,19H,2H2,1,3-4H3/b12-11+,14-5-,16-13+
InChIKeyWQZJHSQDULUVAX-RDGINUNMSA-N
MW255.36 g/mol
LogP3.98
Rot. Bonds5

About 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol

2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol (PubChem CID 89344788) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol.

Molecular Properties

Compound Name2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol
PubChem CID89344788
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol
SMILESC=C/C(=C\C(=C/C)\C=C\c1ccccc1O)N(C)C
InChIInChI=1S/C17H21NO/c1-5-14(13-16(6-2)18(3)4)11-12-15-9-7-8-10-17(15)19/h5-13,19H,2H2,1,3-4H3/b12-11+,14-5-,16-13+
InChIKeyWQZJHSQDULUVAX-RDGINUNMSA-N
XLogP3.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethenylphenol
CID 161061609
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
CID 162316519
CID 162316519
2-[(E)-[(Z)-4-(2-hydroxyphenyl)but-3-en-2-ylidene]amino]guanidine
CID 136811096
(1Z,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 6436784
1-(2-hydroxyphenyl)-4-methylpenta-1,4-dien-3-one
CID 154111061
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
2-penta-1,3-dienylphenol
CID 141162259
(2Z,4E)-5-(2-hydroxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 15150197
CID 67789680
CID 67789680
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936922
6-(2-hydroxyphenyl)hex-5-ene-2,4-dione
CID 91017486

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol?
The IUPAC name of 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol (CID 89344788) is 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol.
What is the SMILES notation for 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol?
The canonical SMILES for 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol is C=C/C(=C\C(=C/C)\C=C\c1ccccc1O)N(C)C.
What is the InChIKey of 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol?
The InChIKey is WQZJHSQDULUVAX-RDGINUNMSA-N. The full InChI is InChI=1S/C17H21NO/c1-5-14(13-16(6-2)18(3)4)11-12-15-9-7-8-10-17(15)19/h5-13,19H,2H2,1,3-4H3/b12-11+,14-5-,16-13+.
What are the key properties of 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol?
2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol has a molecular weight of 255.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,4E)-5-(dimethylamino)-3-ethylidenehepta-1,4,6-trienyl]phenol is sourced from PubChem (CID 89344788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).