(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C21H20N2O5 — CID 67107688

IUPAC(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O5/c1-22(2)17-8-6-16(21(13-17)23(27)28)7-12-20(26)14-19(25)11-5-15-3-9-18(24)10-4-15/h3-13,24H,14H2,1-2H3/b11-5+,12-7+
InChIKeyNTLCKGRNFSYEII-ZVKMSOOESA-N
MW380.40 g/mol
LogP3.62
Rot. Bonds8

About (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67107688) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67107688
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O5/c1-22(2)17-8-6-16(21(13-17)23(27)28)7-12-20(26)14-19(25)11-5-15-3-9-18(24)10-4-15/h3-13,24H,14H2,1-2H3/b11-5+,12-7+
InChIKeyNTLCKGRNFSYEII-ZVKMSOOESA-N
XLogP3.62
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.62
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
CID 101000905
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-[2-(4-chloro-2-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 73186903
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107191
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 67107688) is (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is NTLCKGRNFSYEII-ZVKMSOOESA-N. The full InChI is InChI=1S/C21H20N2O5/c1-22(2)17-8-6-16(21(13-17)23(27)28)7-12-20(26)14-19(25)11-5-15-3-9-18(24)10-4-15/h3-13,24H,14H2,1-2H3/b11-5+,12-7+.
What are the key properties of (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 380.40 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67107688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).