ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid

C28H40N2O4 — CID 143029935

IUPACethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid
SMILESC=C/C(=C\C=C1/COC2(C=C1c1ccc(C(=O)NCC)cc1)CCNCC2)C(=O)O.CC.CC
InChIInChI=1S/C24H28N2O4.2C2H6/c1-3-17(23(28)29)5-10-20-16-30-24(11-13-25-14-12-24)15-21(20)18-6-8-19(9-7-18)22(27)26-4-2;2*1-2/h3,5-10,15,25H,1,4,11-14,16H2,2H3,(H,26,27)(H,28,29);2*1-2H3/b17-5+,20-10+;;
InChIKeyLWKLNHOSDLIIRE-ZVBQFXSKSA-N
MW468.64 g/mol
LogP5.15
Rot. Bonds6

About ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid

ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid (PubChem CID 143029935) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid.

Molecular Properties

Compound Nameethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid
PubChem CID143029935
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Nameethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid
SMILESC=C/C(=C\C=C1/COC2(C=C1c1ccc(C(=O)NCC)cc1)CCNCC2)C(=O)O.CC.CC
InChIInChI=1S/C24H28N2O4.2C2H6/c1-3-17(23(28)29)5-10-20-16-30-24(11-13-25-14-12-24)15-21(20)18-6-8-19(9-7-18)22(27)26-4-2;2*1-2/h3,5-10,15,25H,1,4,11-14,16H2,2H3,(H,26,27)(H,28,29);2*1-2H3/b17-5+,20-10+;;
InChIKeyLWKLNHOSDLIIRE-ZVBQFXSKSA-N
XLogP5.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
CID 143029802
4-[4-(diethylcarbamoyl)phenyl]-N-ethylspiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674625
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120621041
N-[4-(ethylcarbamoyl)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120621167
(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol
CID 143304602
N-ethyl-4-prop-2-enylbenzamide
CID 137333139
ethane;N-ethyl-4-hydroxybenzamide
CID 144926309
N-ethylbenzamide
CID 160772566
N,N-diethyl-4-[7-[1-(2-methylpropylamino)ethenyl]spiro[chromene-2,4'-piperidine]-4-yl]benzamide
CID 143642723
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
N-ethyl-4-(1H-pyrazol-4-yl)benzamide
CID 110464248

Frequently Asked Questions

What is the IUPAC name of ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid?
The IUPAC name of ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid (CID 143029935) is ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid.
What is the SMILES notation for ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid?
The canonical SMILES for ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid is C=C/C(=C\C=C1/COC2(C=C1c1ccc(C(=O)NCC)cc1)CCNCC2)C(=O)O.CC.CC.
What is the InChIKey of ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid?
The InChIKey is LWKLNHOSDLIIRE-ZVBQFXSKSA-N. The full InChI is InChI=1S/C24H28N2O4.2C2H6/c1-3-17(23(28)29)5-10-20-16-30-24(11-13-25-14-12-24)15-21(20)18-6-8-19(9-7-18)22(27)26-4-2;2*1-2/h3,5-10,15,25H,1,4,11-14,16H2,2H3,(H,26,27)(H,28,29);2*1-2H3/b17-5+,20-10+;;.
What are the key properties of ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid?
ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid has a molecular weight of 468.64 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid is sourced from PubChem (CID 143029935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).