(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C24H24N2O4 — CID 110178012

IUPAC(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCN(C)CCCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C24H24N2O4/c1-25(2)15-6-16-30-24-14-12-21(20-9-3-4-10-22(20)24)23(27)13-11-18-7-5-8-19(17-18)26(28)29/h3-5,7-14,17H,6,15-16H2,1-2H3/b13-11+
InChIKeyPQHILXIYFUNADW-ACCUITESSA-N
MW404.47 g/mol
LogP4.97
Rot. Bonds9

About (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 110178012) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID110178012
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCN(C)CCCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C24H24N2O4/c1-25(2)15-6-16-30-24-14-12-21(20-9-3-4-10-22(20)24)23(27)13-11-18-7-5-8-19(17-18)26(28)29/h3-5,7-14,17H,6,15-16H2,1-2H3/b13-11+
InChIKeyPQHILXIYFUNADW-ACCUITESSA-N
XLogP4.97
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
(E)-N-[2-(2-fluorophenoxy)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7927597
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78837590
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 74757718
(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562657

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 110178012) is (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is CN(C)CCCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is PQHILXIYFUNADW-ACCUITESSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-25(2)15-6-16-30-24-14-12-21(20-9-3-4-10-22(20)24)23(27)13-11-18-7-5-8-19(17-18)26(28)29/h3-5,7-14,17H,6,15-16H2,1-2H3/b13-11+.
What are the key properties of (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 404.47 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 110178012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).