6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde

C32H35NO7 — CID 145061145

IUPAC6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde
SMILESCN(Cc1ccccc1)C(O)(O)c1ccccc1OCCCCCC(=O)O.O=Cc1ccc(-c2ccco2)cc1
InChIInChI=1S/C21H27NO5.C11H8O2/c1-22(16-17-10-4-2-5-11-17)21(25,26)18-12-7-8-13-19(18)27-15-9-3-6-14-20(23)24;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h2,4-5,7-8,10-13,25-26H,3,6,9,14-16H2,1H3,(H,23,24);1-8H
InChIKeyYNLITYABSNQRFS-UHFFFAOYSA-N
MW545.63 g/mol
LogP5.70
Rot. Bonds13

About 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde

6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde (PubChem CID 145061145) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde.

Molecular Properties

Compound Name6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde
PubChem CID145061145
Molecular FormulaC32H35NO7
Molecular Weight545.63 g/mol
Exact Mass545.24
IUPAC Name6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde
SMILESCN(Cc1ccccc1)C(O)(O)c1ccccc1OCCCCCC(=O)O.O=Cc1ccc(-c2ccco2)cc1
InChIInChI=1S/C21H27NO5.C11H8O2/c1-22(16-17-10-4-2-5-11-17)21(25,26)18-12-7-8-13-19(18)27-15-9-3-6-14-20(23)24;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h2,4-5,7-8,10-13,25-26H,3,6,9,14-16H2,1H3,(H,23,24);1-8H
InChIKeyYNLITYABSNQRFS-UHFFFAOYSA-N
XLogP5.70
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid
CID 145060661
4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide
CID 145061032
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
CID 86281959
6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid
CID 145060785
6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
CID 121270379
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
CID 121270091

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde?
The IUPAC name of 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde (CID 145061145) is 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde.
What is the SMILES notation for 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde?
The canonical SMILES for 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde is CN(Cc1ccccc1)C(O)(O)c1ccccc1OCCCCCC(=O)O.O=Cc1ccc(-c2ccco2)cc1.
What is the InChIKey of 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde?
The InChIKey is YNLITYABSNQRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5.C11H8O2/c1-22(16-17-10-4-2-5-11-17)21(25,26)18-12-7-8-13-19(18)27-15-9-3-6-14-20(23)24;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h2,4-5,7-8,10-13,25-26H,3,6,9,14-16H2,1H3,(H,23,24);1-8H.
What are the key properties of 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde?
6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde has a molecular weight of 545.63 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde is sourced from PubChem (CID 145061145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).