3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C25H27NO5 — CID 123570252

IUPAC3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc(C(OC=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H27NO5/c1-2-6-21(16-24(28)29)20-9-11-23(12-10-20)30-17-19-7-5-8-22(15-19)25(31-18-27)26-13-3-4-14-26/h5,7-12,15,18,21,25H,3-4,13-14,16-17H2,1H3,(H,28,29)
InChIKeyISNLTQMDCGRZIU-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.11
Rot. Bonds10

About 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 123570252) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID123570252
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc(C(OC=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H27NO5/c1-2-6-21(16-24(28)29)20-9-11-23(12-10-20)30-17-19-7-5-8-22(15-19)25(31-18-27)26-13-3-4-14-26/h5,7-12,15,18,21,25H,3-4,13-14,16-17H2,1H3,(H,28,29)
InChIKeyISNLTQMDCGRZIU-UHFFFAOYSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
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
(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one
CID 134501881
(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195987
3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511095

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 123570252) is 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc(C(OC=O)N3CCCC3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ISNLTQMDCGRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-2-6-21(16-24(28)29)20-9-11-23(12-10-20)30-17-19-7-5-8-22(15-19)25(31-18-27)26-13-3-4-14-26/h5,7-12,15,18,21,25H,3-4,13-14,16-17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 421.49 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 123570252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).