(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid

C16H12ClNO5 — CID 5372217

IUPAC(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(Cl)cc2[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C16H12ClNO5/c1-23-13-6-3-10(4-7-13)14(16(19)20)8-11-2-5-12(17)9-15(11)18(21)22/h2-9H,1H3,(H,19,20)/b14-8-
InChIKeyZZLKYUJGBAWQCU-ZSOIEALJSA-N
MW333.73 g/mol
LogP3.88
Rot. Bonds5

About (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid

(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 5372217) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID5372217
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(Cl)cc2[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C16H12ClNO5/c1-23-13-6-3-10(4-7-13)14(16(19)20)8-11-2-5-12(17)9-15(11)18(21)22/h2-9H,1H3,(H,19,20)/b14-8-
InChIKeyZZLKYUJGBAWQCU-ZSOIEALJSA-N
XLogP3.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.88
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-(2-amino-4-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 146079155
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
(Z)-3-(5-chloro-2-nitrophenyl)-2-(3-chlorophenyl)prop-2-enoic acid
CID 5372543
3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54271531
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
(Z)-3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20990227
(Z)-3-[2-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-2-phenylprop-2-enoic acid
CID 22687590

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid (CID 5372217) is (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C/c2ccc(Cl)cc2[N+](=O)[O-])C(=O)O)cc1.
What is the InChIKey of (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is ZZLKYUJGBAWQCU-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-23-13-6-3-10(4-7-13)14(16(19)20)8-11-2-5-12(17)9-15(11)18(21)22/h2-9H,1H3,(H,19,20)/b14-8-.
What are the key properties of (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 333.73 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 5372217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).