1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one

C19H19NO4 — CID 74426794

IUPAC1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
SMILESCCCCC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1O
InChIInChI=1S/C19H19NO4/c1-2-3-6-15(19(22)17-7-4-5-8-18(17)21)13-14-9-11-16(12-10-14)20(23)24/h4-5,7-13,21H,2-3,6H2,1H3
InChIKeyDABQBZOTNJQQRX-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.76
Rot. Bonds7

About 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one

1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one (PubChem CID 74426794) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
PubChem CID74426794
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
SMILESCCCCC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1O
InChIInChI=1S/C19H19NO4/c1-2-3-6-15(19(22)17-7-4-5-8-18(17)21)13-14-9-11-16(12-10-14)20(23)24/h4-5,7-13,21H,2-3,6H2,1H3
InChIKeyDABQBZOTNJQQRX-UHFFFAOYSA-N
XLogP4.76
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
(2Z)-2-benzylidenehexanoate
CID 21157937
(2E)-2-benzylidenehexanoic acid
CID 5354388
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one?
The IUPAC name of 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one (CID 74426794) is 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one.
What is the SMILES notation for 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one?
The canonical SMILES for 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one is CCCCC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one?
The InChIKey is DABQBZOTNJQQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-3-6-15(19(22)17-7-4-5-8-18(17)21)13-14-9-11-16(12-10-14)20(23)24/h4-5,7-13,21H,2-3,6H2,1H3.
What are the key properties of 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one?
1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one has a molecular weight of 325.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one is sourced from PubChem (CID 74426794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).