4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid

C19H17NO6 — CID 174500472

IUPAC4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid
SMILESCC(=O)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1CC=CC(=O)O
InChIInChI=1S/C19H17NO6/c1-13(21)17-10-15(26-12-14-6-3-2-4-7-14)11-18(20(24)25)16(17)8-5-9-19(22)23/h2-7,9-11H,8,12H2,1H3,(H,22,23)
InChIKeyNJMKNXBRQVOSGV-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.56
Rot. Bonds8

About 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid

4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid (PubChem CID 174500472) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid
PubChem CID174500472
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid
SMILESCC(=O)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1CC=CC(=O)O
InChIInChI=1S/C19H17NO6/c1-13(21)17-10-15(26-12-14-6-3-2-4-7-14)11-18(20(24)25)16(17)8-5-9-19(22)23/h2-7,9-11H,8,12H2,1H3,(H,22,23)
InChIKeyNJMKNXBRQVOSGV-UHFFFAOYSA-N
XLogP3.56
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
CID 66940393
2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
CID 91679041
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid?
The IUPAC name of 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid (CID 174500472) is 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid?
The canonical SMILES for 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid is CC(=O)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1CC=CC(=O)O.
What is the InChIKey of 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid?
The InChIKey is NJMKNXBRQVOSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-13(21)17-10-15(26-12-14-6-3-2-4-7-14)11-18(20(24)25)16(17)8-5-9-19(22)23/h2-7,9-11H,8,12H2,1H3,(H,22,23).
What are the key properties of 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid?
4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid has a molecular weight of 355.35 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 174500472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).