6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide

C29H31FN2O7 — CID 172802192

IUPAC6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide
SMILESCc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OC(O)=C(O)O2
InChIInChI=1S/C29H31FN2O7/c1-18-21(6-5-7-23(18)19-10-12-25-26(14-19)39-29(35)28(34)38-25)17-37-22-11-9-20(24(30)15-22)16-31-13-4-2-3-8-27(33)32-36/h5-7,9-12,14-15,31,34-36H,2-4,8,13,16-17H2,1H3,(H,32,33)
InChIKeyQZYWIFCFSOZMBY-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.55
Rot. Bonds12

About 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide

6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide (PubChem CID 172802192) has the molecular formula C29H31FN2O7 and a molecular weight of 538.57 g/mol. Its IUPAC name is 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide
PubChem CID172802192
Molecular FormulaC29H31FN2O7
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide
SMILESCc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OC(O)=C(O)O2
InChIInChI=1S/C29H31FN2O7/c1-18-21(6-5-7-23(18)19-10-12-25-26(14-19)39-29(35)28(34)38-25)17-37-22-11-9-20(24(30)15-22)16-31-13-4-2-3-8-27(33)32-36/h5-7,9-12,14-15,31,34-36H,2-4,8,13,16-17H2,1H3,(H,32,33)
InChIKeyQZYWIFCFSOZMBY-UHFFFAOYSA-N
XLogP5.55
TPSA129.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid
CID 130316789
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 160950180
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-4-methyl-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 161001324
N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 159681435
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide
CID 146586201
N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434860
5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
CID 155375201

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide (CID 172802192) is 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide is Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OC(O)=C(O)O2.
What is the InChIKey of 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide?
The InChIKey is QZYWIFCFSOZMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O7/c1-18-21(6-5-7-23(18)19-10-12-25-26(14-19)39-29(35)28(34)38-25)17-37-22-11-9-20(24(30)15-22)16-31-13-4-2-3-8-27(33)32-36/h5-7,9-12,14-15,31,34-36H,2-4,8,13,16-17H2,1H3,(H,32,33).
What are the key properties of 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide?
6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide has a molecular weight of 538.57 g/mol, XLogP of 5.55, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[3-(2,3-dihydroxy-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-fluorophenyl]methylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 172802192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).