lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate

C24H21LiN2O4 — CID 118196039

IUPAClithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate
SMILESN#CC(CC(=O)[O-])c1ccc(OCc2cccc(CN3Cc4cocc4C3)c2)cc1.[Li+]
InChIInChI=1S/C24H22N2O4.Li/c25-10-20(9-24(27)28)19-4-6-23(7-5-19)30-14-18-3-1-2-17(8-18)11-26-12-21-15-29-16-22(21)13-26;/h1-8,15-16,20H,9,11-14H2,(H,27,28);/q;+1/p-1
InChIKeyYKCSSIMDFCOYMN-UHFFFAOYSA-M
MW408.38 g/mol
LogP0.13
Rot. Bonds8

About lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate

lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 118196039) has the molecular formula C24H21LiN2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namelithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID118196039
Molecular FormulaC24H21LiN2O4
Molecular Weight408.38 g/mol
Exact Mass408.17
IUPAC Namelithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate
SMILESN#CC(CC(=O)[O-])c1ccc(OCc2cccc(CN3Cc4cocc4C3)c2)cc1.[Li+]
InChIInChI=1S/C24H22N2O4.Li/c25-10-20(9-24(27)28)19-4-6-23(7-5-19)30-14-18-3-1-2-17(8-18)11-26-12-21-15-29-16-22(21)13-26;/h1-8,15-16,20H,9,11-14H2,(H,27,28);/q;+1/p-1
InChIKeyYKCSSIMDFCOYMN-UHFFFAOYSA-M
XLogP0.13
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
CID 175670507
4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid
CID 123285265
3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195960
methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
CID 122511139
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 135170580
sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640351
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511136

Frequently Asked Questions

What is the IUPAC name of lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate (CID 118196039) is lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate is N#CC(CC(=O)[O-])c1ccc(OCc2cccc(CN3Cc4cocc4C3)c2)cc1.[Li+].
What is the InChIKey of lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is YKCSSIMDFCOYMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22N2O4.Li/c25-10-20(9-24(27)28)19-4-6-23(7-5-19)30-14-18-3-1-2-17(8-18)11-26-12-21-15-29-16-22(21)13-26;/h1-8,15-16,20H,9,11-14H2,(H,27,28);/q;+1/p-1.
What are the key properties of lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate?
lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 408.38 g/mol, XLogP of 0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118196039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).