(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one

C18H16N2O6 — CID 101426539

IUPAC(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
SMILESC[C@@H](C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-12(18(22)14-5-9-16(10-6-14)20(25)26)17(21)11-4-13-2-7-15(8-3-13)19(23)24/h2-12,18,22H,1H3/b11-4+/t12-,18+/m0/s1
InChIKeyGFBPKMLAZCYQRN-JMJCFPBJSA-N
MW356.33 g/mol
LogP3.45
Rot. Bonds7

About (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one

(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one (PubChem CID 101426539) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
PubChem CID101426539
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
SMILESC[C@@H](C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-12(18(22)14-5-9-16(10-6-14)20(25)26)17(21)11-4-13-2-7-15(8-3-13)19(23)24/h2-12,18,22H,1H3/b11-4+/t12-,18+/m0/s1
InChIKeyGFBPKMLAZCYQRN-JMJCFPBJSA-N
XLogP3.45
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one?
The IUPAC name of (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one (CID 101426539) is (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one.
What is the SMILES notation for (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one?
The canonical SMILES for (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one is C[C@@H](C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one?
The InChIKey is GFBPKMLAZCYQRN-JMJCFPBJSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-12(18(22)14-5-9-16(10-6-14)20(25)26)17(21)11-4-13-2-7-15(8-3-13)19(23)24/h2-12,18,22H,1H3/b11-4+/t12-,18+/m0/s1.
What are the key properties of (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one?
(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one has a molecular weight of 356.33 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one is sourced from PubChem (CID 101426539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).