(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid

C23H23NO6 — CID 165363150

IUPAC(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid
SMILESCC1(C)C(/C=C\C(=O)O)C1C(=O)OC(C(N)=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23NO6/c1-23(2)17(11-12-18(25)26)19(23)22(28)30-20(21(24)27)14-7-6-10-16(13-14)29-15-8-4-3-5-9-15/h3-13,17,19-20H,1-2H3,(H2,24,27)(H,25,26)/b12-11-
InChIKeyOGXOFXISOFSZPL-QXMHVHEDSA-N
MW409.44 g/mol
LogP3.46
Rot. Bonds8

About (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid

(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid (PubChem CID 165363150) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid
PubChem CID165363150
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid
SMILESCC1(C)C(/C=C\C(=O)O)C1C(=O)OC(C(N)=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23NO6/c1-23(2)17(11-12-18(25)26)19(23)22(28)30-20(21(24)27)14-7-6-10-16(13-14)29-15-8-4-3-5-9-15/h3-13,17,19-20H,1-2H3,(H2,24,27)(H,25,26)/b12-11-
InChIKeyOGXOFXISOFSZPL-QXMHVHEDSA-N
XLogP3.46
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
cis-[(1R)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;cis-[(1S)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169435500
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3-oxo-3-phenoxyprop-1-enyl)cyclopropane-1-carboxylate
CID 54057178
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 131714329
1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12855373
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54006580
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[amino-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88924621
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6436606

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid (CID 165363150) is (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid is CC1(C)C(/C=C\C(=O)O)C1C(=O)OC(C(N)=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid?
The InChIKey is OGXOFXISOFSZPL-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H23NO6/c1-23(2)17(11-12-18(25)26)19(23)22(28)30-20(21(24)27)14-7-6-10-16(13-14)29-15-8-4-3-5-9-15/h3-13,17,19-20H,1-2H3,(H2,24,27)(H,25,26)/b12-11-.
What are the key properties of (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid?
(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid has a molecular weight of 409.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid is sourced from PubChem (CID 165363150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).