(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid

C21H23NO4 — CID 68674933

IUPAC(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCc1cc(/C=C(/NC(C)=O)C(=O)O)cc(C)c1OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-4-18-11-17(12-19(21(24)25)22-15(3)23)10-14(2)20(18)26-13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,22,23)(H,24,25)/b19-12+
InChIKeyYKJBKEJRULANKM-XDHOZWIPSA-N
MW353.42 g/mol
LogP3.70
Rot. Bonds7

About (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid

(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 68674933) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID68674933
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCc1cc(/C=C(/NC(C)=O)C(=O)O)cc(C)c1OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-4-18-11-17(12-19(21(24)25)22-15(3)23)10-14(2)20(18)26-13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,22,23)(H,24,25)/b19-12+
InChIKeyYKJBKEJRULANKM-XDHOZWIPSA-N
XLogP3.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.70
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-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768072
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209603

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 68674933) is (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid is CCc1cc(/C=C(/NC(C)=O)C(=O)O)cc(C)c1OCc1ccccc1.
What is the InChIKey of (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is YKJBKEJRULANKM-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-18-11-17(12-19(21(24)25)22-15(3)23)10-14(2)20(18)26-13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,22,23)(H,24,25)/b19-12+.
What are the key properties of (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 68674933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).