4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid

C25H29NO6 — CID 145060661

IUPAC4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid
SMILESCNC(O)c1ccccc1OCCCCCC(=O)O.O=Cc1ccc(-c2ccco2)cc1
InChIInChI=1S/C14H21NO4.C11H8O2/c1-15-14(18)11-7-4-5-8-12(11)19-10-6-2-3-9-13(16)17;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h4-5,7-8,14-15,18H,2-3,6,9-10H2,1H3,(H,16,17);1-8H
InChIKeyXPGQUBRSZRJTDF-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.68
Rot. Bonds11

About 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid

4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid (PubChem CID 145060661) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid
PubChem CID145060661
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid
SMILESCNC(O)c1ccccc1OCCCCCC(=O)O.O=Cc1ccc(-c2ccco2)cc1
InChIInChI=1S/C14H21NO4.C11H8O2/c1-15-14(18)11-7-4-5-8-12(11)19-10-6-2-3-9-13(16)17;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h4-5,7-8,14-15,18H,2-3,6,9-10H2,1H3,(H,16,17);1-8H
InChIKeyXPGQUBRSZRJTDF-UHFFFAOYSA-N
XLogP4.68
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde
CID 145061145
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060725
6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
CID 86281959
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
CID 123514212
6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid
CID 145060785
6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
CID 121270091
6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
CID 121270379
CID 145061231
CID 145061231
7-(4-formylphenoxy)heptanoic acid
CID 169448959
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid?
The IUPAC name of 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid (CID 145060661) is 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid?
The canonical SMILES for 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid is CNC(O)c1ccccc1OCCCCCC(=O)O.O=Cc1ccc(-c2ccco2)cc1.
What is the InChIKey of 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid?
The InChIKey is XPGQUBRSZRJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4.C11H8O2/c1-15-14(18)11-7-4-5-8-12(11)19-10-6-2-3-9-13(16)17;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h4-5,7-8,14-15,18H,2-3,6,9-10H2,1H3,(H,16,17);1-8H.
What are the key properties of 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid?
4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid has a molecular weight of 439.51 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145060661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).