1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride

C30H37ClN4O8 — CID 159915690

IUPAC1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N1CC=C(c2ccc([N+](=O)[O-])c(OC)c2)CC1.COc1cc(C2=CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4.C12H14N2O3.C3H5ClO/c1-3-15(18)16-8-6-11(7-9-16)12-4-5-13(17(19)20)14(10-12)21-2;1-17-12-8-10(2-3-11(12)14(15)16)9-4-6-13-7-5-9;1-2-3(4)5/h4-6,10H,3,7-9H2,1-2H3;2-4,8,13H,5-7H2,1H3;2H2,1H3
InChIKeyNXTDGXCIMYQBGH-UHFFFAOYSA-N
MW617.10 g/mol
LogP5.77
Rot. Bonds8

About 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride

1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride (PubChem CID 159915690) has the molecular formula C30H37ClN4O8 and a molecular weight of 617.10 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride.

Molecular Properties

Compound Name1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride
PubChem CID159915690
Molecular FormulaC30H37ClN4O8
Molecular Weight617.10 g/mol
Exact Mass616.23
IUPAC Name1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N1CC=C(c2ccc([N+](=O)[O-])c(OC)c2)CC1.COc1cc(C2=CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4.C12H14N2O3.C3H5ClO/c1-3-15(18)16-8-6-11(7-9-16)12-4-5-13(17(19)20)14(10-12)21-2;1-17-12-8-10(2-3-11(12)14(15)16)9-4-6-13-7-5-9;1-2-3(4)5/h4-6,10H,3,7-9H2,1-2H3;2-4,8,13H,5-7H2,1H3;2H2,1H3
InChIKeyNXTDGXCIMYQBGH-UHFFFAOYSA-N
XLogP5.77
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 118464905
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
CID 79712172
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
N-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-nitrophenyl]acetamide
CID 141498158
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
2-(2-chloro-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8587566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride?
The IUPAC name of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride (CID 159915690) is 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride.
What is the SMILES notation for 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride?
The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride is CCC(=O)Cl.CCC(=O)N1CC=C(c2ccc([N+](=O)[O-])c(OC)c2)CC1.COc1cc(C2=CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride?
The InChIKey is NXTDGXCIMYQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C12H14N2O3.C3H5ClO/c1-3-15(18)16-8-6-11(7-9-16)12-4-5-13(17(19)20)14(10-12)21-2;1-17-12-8-10(2-3-11(12)14(15)16)9-4-6-13-7-5-9;1-2-3(4)5/h4-6,10H,3,7-9H2,1-2H3;2-4,8,13H,5-7H2,1H3;2H2,1H3.
What are the key properties of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride?
1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride has a molecular weight of 617.10 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride is sourced from PubChem (CID 159915690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).