2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid

C20H20N2O6 — CID 18355089

IUPAC2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid
SMILESCN(C)/C=C(\C(=O)COCc1ccccc1)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6/c1-21(2)11-16(18(23)13-28-12-14-7-4-3-5-8-14)19-15(20(24)25)9-6-10-17(19)22(26)27/h3-11H,12-13H2,1-2H3,(H,24,25)/b16-11+
InChIKeyZFFCTQPCNIUZJJ-LFIBNONCSA-N
MW384.39 g/mol
LogP2.98
Rot. Bonds9

About 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid

2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid (PubChem CID 18355089) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid
PubChem CID18355089
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid
SMILESCN(C)/C=C(\C(=O)COCc1ccccc1)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6/c1-21(2)11-16(18(23)13-28-12-14-7-4-3-5-8-14)19-15(20(24)25)9-6-10-17(19)22(26)27/h3-11H,12-13H2,1-2H3,(H,24,25)/b16-11+
InChIKeyZFFCTQPCNIUZJJ-LFIBNONCSA-N
XLogP2.98
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.98
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'}

Analyze 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
CID 70569621
CID 70569621
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
(Z)-3-(dimethylamino)-1-(2-fluorophenyl)-2-(2-nitrophenyl)prop-2-en-1-one
CID 135051647
benzene;2-nitrobenzoic acid
CID 19891435
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
3-nitro-2-phenylmethoxybenzamide
CID 18551383
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507
2-chloro-3-nitro-N-phenylmethoxybenzamide
CID 107856439
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid (CID 18355089) is 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid is CN(C)/C=C(\C(=O)COCc1ccccc1)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid?
The InChIKey is ZFFCTQPCNIUZJJ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-21(2)11-16(18(23)13-28-12-14-7-4-3-5-8-14)19-15(20(24)25)9-6-10-17(19)22(26)27/h3-11H,12-13H2,1-2H3,(H,24,25)/b16-11+.
What are the key properties of 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid?
2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 18355089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).