(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid

C18H16FNO5 — CID 112720633

IUPAC(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C(\C(=O)O)c2ccc(C)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FNO5/c1-3-25-17-7-5-12(9-16(17)20(23)24)8-14(18(21)22)13-6-4-11(2)15(19)10-13/h4-10H,3H2,1-2H3,(H,21,22)/b14-8-
InChIKeyHPBHKMZDLGYUIA-ZSOIEALJSA-N
MW345.33 g/mol
LogP4.07
Rot. Bonds6

About (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid

(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid (PubChem CID 112720633) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
PubChem CID112720633
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C(\C(=O)O)c2ccc(C)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FNO5/c1-3-25-17-7-5-12(9-16(17)20(23)24)8-14(18(21)22)13-6-4-11(2)15(19)10-13/h4-10H,3H2,1-2H3,(H,21,22)/b14-8-
InChIKeyHPBHKMZDLGYUIA-ZSOIEALJSA-N
XLogP4.07
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 112720050
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 83954516
(Z)-2-(3,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enoic acid
CID 83954778
(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720828
2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 79726472
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid (CID 112720633) is (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid is CCOc1ccc(/C=C(\C(=O)O)c2ccc(C)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The InChIKey is HPBHKMZDLGYUIA-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-3-25-17-7-5-12(9-16(17)20(23)24)8-14(18(21)22)13-6-4-11(2)15(19)10-13/h4-10H,3H2,1-2H3,(H,21,22)/b14-8-.
What are the key properties of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid has a molecular weight of 345.33 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 112720633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).