ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate

C28H27NO2 — CID 86619817

IUPACethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate
SMILESCCOC(=O)C=C1CC[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H27NO2/c1-2-31-27(30)20-21-13-14-25(19-21)22-15-17-26(18-16-22)29-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15-18,20,25H,2,13-14,19H2,1H3/t25-/m0/s1
InChIKeyCMUVRQPXTLWQMJ-VWLOTQADSA-N
MW409.53 g/mol
LogP6.61
Rot. Bonds6

About ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate

ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate (PubChem CID 86619817) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate
PubChem CID86619817
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Nameethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate
SMILESCCOC(=O)C=C1CC[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H27NO2/c1-2-31-27(30)20-21-13-14-25(19-21)22-15-17-26(18-16-22)29-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15-18,20,25H,2,13-14,19H2,1H3/t25-/m0/s1
InChIKeyCMUVRQPXTLWQMJ-VWLOTQADSA-N
XLogP6.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid
CID 87539803
ethyl (2E)-2-[(3R)-3-(4-bromophenyl)cyclopentylidene]acetate
CID 59464091
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate
CID 59619586
(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid
CID 82307300
(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid
CID 82294747
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate
CID 174776582
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate (CID 86619817) is ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate is CCOC(=O)C=C1CC[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate?
The InChIKey is CMUVRQPXTLWQMJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27NO2/c1-2-31-27(30)20-21-13-14-25(19-21)22-15-17-26(18-16-22)29-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15-18,20,25H,2,13-14,19H2,1H3/t25-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate?
ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate has a molecular weight of 409.53 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate is sourced from PubChem (CID 86619817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).