(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid

C18H16ClNO4 — CID 91682932

IUPAC(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C18H16ClNO4/c1-12-9-14(19)6-7-16(12)24-11-17(21)20-15-4-2-3-13(10-15)5-8-18(22)23/h2-10H,11H2,1H3,(H,20,21)(H,22,23)/b8-5+
InChIKeyVUHJCULJPZKOFY-VMPITWQZSA-N
MW345.78 g/mol
LogP3.76
Rot. Bonds6

About (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 91682932) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
PubChem CID91682932
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C18H16ClNO4/c1-12-9-14(19)6-7-16(12)24-11-17(21)20-15-4-2-3-13(10-15)5-8-18(22)23/h2-10H,11H2,1H3,(H,20,21)(H,22,23)/b8-5+
InChIKeyVUHJCULJPZKOFY-VMPITWQZSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 803437
ethyl 2-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenoxy]acetate
CID 39269639
2-(4-bromo-2-methylphenoxy)-N-(3-chlorophenyl)acetamide
CID 3483118
5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779556
N-(3-amino-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 29036010
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
N-(4-aminophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 16789348
2-(2-amino-4-chlorophenoxy)-N-(3-methylphenyl)acetamide
CID 24695483
N-benzyl-3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzamide
CID 28638799
4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 45418777
2-chloro-4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzamide
CID 55611309

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid (CID 91682932) is (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid is Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is VUHJCULJPZKOFY-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-12-9-14(19)6-7-16(12)24-11-17(21)20-15-4-2-3-13(10-15)5-8-18(22)23/h2-10H,11H2,1H3,(H,20,21)(H,22,23)/b8-5+.
What are the key properties of (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 345.78 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91682932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).