ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate

C27H24N2O2 — CID 139070859

IUPACethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc2ccccc12)=C(\C)Nc1cccc2ccccc12
InChIInChI=1S/C27H24N2O2/c1-3-31-27(30)24(18-28-25-16-8-12-20-10-4-6-14-22(20)25)19(2)29-26-17-9-13-21-11-5-7-15-23(21)26/h4-18,29H,3H2,1-2H3/b24-19+,28-18+
InChIKeyHBNFZZLHFBWPKN-BHPBNPKLSA-N
MW408.50 g/mol
LogP6.64
Rot. Bonds6

About ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate

ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate (PubChem CID 139070859) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
PubChem CID139070859
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Nameethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc2ccccc12)=C(\C)Nc1cccc2ccccc12
InChIInChI=1S/C27H24N2O2/c1-3-31-27(30)24(18-28-25-16-8-12-20-10-4-6-14-22(20)25)19(2)29-26-17-9-13-21-11-5-7-15-23(21)26/h4-18,29H,3H2,1-2H3/b24-19+,28-18+
InChIKeyHBNFZZLHFBWPKN-BHPBNPKLSA-N
XLogP6.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 2-(naphthalen-1-ylcarbamoylimino)propanoate
CID 90911005
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
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(N'-naphthalen-1-ylcarbamimidoyl) N-naphthalen-1-ylcarbamate
CID 68502667
ethyl 2-(naphthalen-1-ylcarbamoyl)oxirane-2-carboxylate
CID 54519330
ethyl 2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]acetate
CID 129012663
2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine
CID 139844863
(2E)-2-(ethoxymethylidene)-N-naphthalen-1-yl-3-oxobutanamide
CID 127257783
naphthalen-1-ylurea;hydrochloride
CID 141142203
2-hydroxyimino-N-naphthalen-1-ylacetamide
CID 53426995
ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate
CID 135454103
[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate
CID 43835675
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate (CID 139070859) is ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate is CCOC(=O)C(/C=N/c1cccc2ccccc12)=C(\C)Nc1cccc2ccccc12.
What is the InChIKey of ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate?
The InChIKey is HBNFZZLHFBWPKN-BHPBNPKLSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-3-31-27(30)24(18-28-25-16-8-12-20-10-4-6-14-22(20)25)19(2)29-26-17-9-13-21-11-5-7-15-23(21)26/h4-18,29H,3H2,1-2H3/b24-19+,28-18+.
What are the key properties of ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate?
ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate is sourced from PubChem (CID 139070859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).