trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate

C27H20N2O3 — CID 156767207

IUPACtrans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(=C(C#N)C#N)c2ccc3ccccc3c2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H20N2O3/c1-2-32-26(31)27(15-23(27)25(30)19-9-4-3-5-10-19)24(22(16-28)17-29)21-13-12-18-8-6-7-11-20(18)14-21/h3-14,23H,2,15H2,1H3/t23-,27+/m0/s1
InChIKeyCUJBWPVXPAOMKH-WNCULLNHSA-N
MW420.47 g/mol
LogP5.09
Rot. Bonds6

About trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate (PubChem CID 156767207) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate
PubChem CID156767207
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Nametrans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(=C(C#N)C#N)c2ccc3ccccc3c2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H20N2O3/c1-2-32-26(31)27(15-23(27)25(30)19-9-4-3-5-10-19)24(22(16-28)17-29)21-13-12-18-8-6-7-11-20(18)14-21/h3-14,23H,2,15H2,1H3/t23-,27+/m0/s1
InChIKeyCUJBWPVXPAOMKH-WNCULLNHSA-N
XLogP5.09
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
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CID 101202202
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate
CID 102131959
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 164677207
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate (CID 156767207) is trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C(=C(C#N)C#N)c2ccc3ccccc3c2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate?
The InChIKey is CUJBWPVXPAOMKH-WNCULLNHSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-2-32-26(31)27(15-23(27)25(30)19-9-4-3-5-10-19)24(22(16-28)17-29)21-13-12-18-8-6-7-11-20(18)14-21/h3-14,23H,2,15H2,1H3/t23-,27+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 156767207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).