2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

C15H17NO4 — CID 4768369

IUPAC2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1ccccc1C=C(NC(C)=O)C(=O)O
InChIInChI=1S/C15H17NO4/c1-10(2)9-20-14-7-5-4-6-12(14)8-13(15(18)19)16-11(3)17/h4-8H,1,9H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyCRUBVZOWDNOTTD-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.20
Rot. Bonds6

About 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 4768369) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID4768369
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1ccccc1C=C(NC(C)=O)C(=O)O
InChIInChI=1S/C15H17NO4/c1-10(2)9-20-14-7-5-4-6-12(14)8-13(15(18)19)16-11(3)17/h4-8H,1,9H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyCRUBVZOWDNOTTD-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768113
(Z)-2-acetamido-3-(2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54846652
(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 6209763
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
(E)-2-benzamido-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210016
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
(Z)-2-acetamido-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 82254507
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 96843017
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
2-chloro-3-(2-methylprop-2-enoxy)benzaldehyde
CID 117300814
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (CID 4768369) is 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is C=C(C)COc1ccccc1C=C(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is CRUBVZOWDNOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(2)9-20-14-7-5-4-6-12(14)8-13(15(18)19)16-11(3)17/h4-8H,1,9H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 4768369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).