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

C16H12ClNO5 — CID 112721120

IUPAC(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cccc(/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C16H12ClNO5/c1-23-12-4-2-3-11(9-12)13(16(19)20)7-10-5-6-14(17)15(8-10)18(21)22/h2-9H,1H3,(H,19,20)/b13-7-
InChIKeyIRSAWRZVZQDYDG-QPEQYQDCSA-N
MW333.73 g/mol
LogP3.88
Rot. Bonds5

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

(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid (PubChem CID 112721120) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
PubChem CID112721120
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cccc(/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C16H12ClNO5/c1-23-12-4-2-3-11(9-12)13(16(19)20)7-10-5-6-14(17)15(8-10)18(21)22/h2-9H,1H3,(H,19,20)/b13-7-
InChIKeyIRSAWRZVZQDYDG-QPEQYQDCSA-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)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721123
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721130
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720828
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217
(Z)-3-(5-chloro-2-nitrophenyl)-2-(3-chlorophenyl)prop-2-enoic acid
CID 5372543

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid (CID 112721120) is (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid is COc1cccc(/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)c1.
What is the InChIKey of (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is IRSAWRZVZQDYDG-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-23-12-4-2-3-11(9-12)13(16(19)20)7-10-5-6-14(17)15(8-10)18(21)22/h2-9H,1H3,(H,19,20)/b13-7-.
What are the key properties of (Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid?
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-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-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 112721120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).