trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C27H29NO6 — CID 131714329

IUPACtrans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOCCOC(=O)/C=C\[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C27H29NO6/c1-4-31-15-16-32-24(29)14-13-22-25(27(22,2)3)26(30)34-23(18-28)19-9-8-12-21(17-19)33-20-10-6-5-7-11-20/h5-14,17,22-23,25H,4,15-16H2,1-3H3/b14-13-/t22-,23+,25-/m0/s1
InChIKeyCMPZGJAHFSKEIQ-CJBVGHHDSA-N
MW463.53 g/mol
LogP4.99
Rot. Bonds11

About trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 131714329) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID131714329
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Nametrans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOCCOC(=O)/C=C\[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C27H29NO6/c1-4-31-15-16-32-24(29)14-13-22-25(27(22,2)3)26(30)34-23(18-28)19-9-8-12-21(17-19)33-20-10-6-5-7-11-20/h5-14,17,22-23,25H,4,15-16H2,1-3H3/b14-13-/t22-,23+,25-/m0/s1
InChIKeyCMPZGJAHFSKEIQ-CJBVGHHDSA-N
XLogP4.99
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54006580
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6436606
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54411095
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70420457
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-[(Z)-2-nitroethenyl]cyclopropane-1-carboxylate
CID 10318339

Frequently Asked Questions

What is the IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 131714329) is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOCCOC(=O)/C=C\[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.
What is the InChIKey of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CMPZGJAHFSKEIQ-CJBVGHHDSA-N. The full InChI is InChI=1S/C27H29NO6/c1-4-31-15-16-32-24(29)14-13-22-25(27(22,2)3)26(30)34-23(18-28)19-9-8-12-21(17-19)33-20-10-6-5-7-11-20/h5-14,17,22-23,25H,4,15-16H2,1-3H3/b14-13-/t22-,23+,25-/m0/s1.
What are the key properties of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 131714329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).