(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid

C27H31N3O7 — CID 144839227

IUPAC(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid
SMILESCC.CCCCC(=O)O.[H]/N=C(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)\C(C=C)=C\C=C
InChIInChI=1S/C20H15N3O5.C5H10O2.C2H6/c1-3-5-13(4-2)19(21)20(24)15-8-6-14(7-9-15)17-11-10-16(22(25)26)12-18(17)23(27)28;1-2-3-4-5(6)7;1-2/h3-12,21H,1-2H2;2-4H2,1H3,(H,6,7);1-2H3/b13-5+,21-19+;;
InChIKeyRIXGUWIAYGJITO-CFGHEIKDSA-N
MW509.56 g/mol
LogP6.96
Rot. Bonds11

About (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid

(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid (PubChem CID 144839227) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid.

Molecular Properties

Compound Name(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid
PubChem CID144839227
Molecular FormulaC27H31N3O7
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Name(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid
SMILESCC.CCCCC(=O)O.[H]/N=C(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)\C(C=C)=C\C=C
InChIInChI=1S/C20H15N3O5.C5H10O2.C2H6/c1-3-5-13(4-2)19(21)20(24)15-8-6-14(7-9-15)17-11-10-16(22(25)26)12-18(17)23(27)28;1-2-3-4-5(6)7;1-2/h3-12,21H,1-2H2;2-4H2,1H3,(H,6,7);1-2H3/b13-5+,21-19+;;
InChIKeyRIXGUWIAYGJITO-CFGHEIKDSA-N
XLogP6.96
TPSA164.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
CID 144839196
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
2,7-dinitrofluoren-9-one;pentanoic acid
CID 174419743
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
butanoic acid;2,4-dinitrophenol
CID 175085952
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
2-imino-1-(4-phenylphenyl)hexane-1,3-dione
CID 123907711
4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
CID 144839259
(2,4-dinitrophenyl) pentanoate
CID 71404931

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid?
The IUPAC name of (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid (CID 144839227) is (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid.
What is the SMILES notation for (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid?
The canonical SMILES for (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid is CC.CCCCC(=O)O.[H]/N=C(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)\C(C=C)=C\C=C.
What is the InChIKey of (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid?
The InChIKey is RIXGUWIAYGJITO-CFGHEIKDSA-N. The full InChI is InChI=1S/C20H15N3O5.C5H10O2.C2H6/c1-3-5-13(4-2)19(21)20(24)15-8-6-14(7-9-15)17-11-10-16(22(25)26)12-18(17)23(27)28;1-2-3-4-5(6)7;1-2/h3-12,21H,1-2H2;2-4H2,1H3,(H,6,7);1-2H3/b13-5+,21-19+;;.
What are the key properties of (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid?
(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid has a molecular weight of 509.56 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid is sourced from PubChem (CID 144839227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).