trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate

C20H19NO2 — CID 5406560

IUPACtrans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate
SMILESCC(/C=C/c1ccccc1)=N\OC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C20H19NO2/c1-15(12-13-16-8-4-2-5-9-16)21-23-20(22)19-14-18(19)17-10-6-3-7-11-17/h2-13,18-19H,14H2,1H3/b13-12+,21-15+/t18-,19+/m0/s1
InChIKeyQGDFTAUHQOJSKP-XSRFIXTBSA-N
MW305.38 g/mol
LogP4.42
Rot. Bonds5

About trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate

trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate (PubChem CID 5406560) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate
PubChem CID5406560
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Nametrans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate
SMILESCC(/C=C/c1ccccc1)=N\OC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C20H19NO2/c1-15(12-13-16-8-4-2-5-9-16)21-23-20(22)19-14-18(19)17-10-6-3-7-11-17/h2-13,18-19H,14H2,1H3/b13-12+,21-15+/t18-,19+/m0/s1
InChIKeyQGDFTAUHQOJSKP-XSRFIXTBSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-phenyl-N-[[(Z)-4-phenylbut-3-en-2-ylidene]amino]cyclopropane-1-carboxamide
CID 129439751
cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate
CID 7434609
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
cis-(1S,2R)-2-phenyl-N'-[(E)-3-phenylprop-2-enoyl]cyclopropane-1-carbohydrazide
CID 40530433
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-phenylcyclopropane-1-carboxylate
CID 19294151
N-methyl-4-phenylbut-3-en-2-imine
CID 15325561
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate
CID 153439943
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
cis-(1R,2S)-N-[[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-2-phenylcyclopropane-1-carboxamide
CID 129440919
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131

Frequently Asked Questions

What is the IUPAC name of trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate (CID 5406560) is trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate is CC(/C=C/c1ccccc1)=N\OC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is QGDFTAUHQOJSKP-XSRFIXTBSA-N. The full InChI is InChI=1S/C20H19NO2/c1-15(12-13-16-8-4-2-5-9-16)21-23-20(22)19-14-18(19)17-10-6-3-7-11-17/h2-13,18-19H,14H2,1H3/b13-12+,21-15+/t18-,19+/m0/s1.
What are the key properties of trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 5406560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).