(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid

C17H14FNO6 — CID 112720399

IUPAC(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14FNO6/c1-24-15-8-11(14(19(22)23)9-16(15)25-2)7-13(17(20)21)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,20,21)/b13-7-
InChIKeyJGMBPMABQDTHFU-QPEQYQDCSA-N
MW347.30 g/mol
LogP3.38
Rot. Bonds6

About (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid

(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid (PubChem CID 112720399) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
PubChem CID112720399
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14FNO6/c1-24-15-8-11(14(19(22)23)9-16(15)25-2)7-13(17(20)21)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,20,21)/b13-7-
InChIKeyJGMBPMABQDTHFU-QPEQYQDCSA-N
XLogP3.38
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.38
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226559
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226560
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
CID 9076217
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 1010029
2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
CID 20835256

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid (CID 112720399) is (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid is COc1cc(/C=C(\C(=O)O)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
The InChIKey is JGMBPMABQDTHFU-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H14FNO6/c1-24-15-8-11(14(19(22)23)9-16(15)25-2)7-13(17(20)21)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,20,21)/b13-7-.
What are the key properties of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid has a molecular weight of 347.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 112720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).