4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide

C27H33NO5 — CID 145061032

IUPAC4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide
SMILESCCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C27H33NO5/c1-4-5-6-9-18-33-25-12-8-7-11-23(25)27(30,31)28(20(2)3)26(29)22-16-14-21(15-17-22)24-13-10-19-32-24/h7-8,10-17,19-20,30-31H,4-6,9,18H2,1-3H3
InChIKeyHZZBWRSSDGUFJI-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.55
Rot. Bonds11

About 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide

4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide (PubChem CID 145061032) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide
PubChem CID145061032
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide
SMILESCCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C27H33NO5/c1-4-5-6-9-18-33-25-12-8-7-11-23(25)27(30,31)28(20(2)3)26(29)22-16-14-21(15-17-22)24-13-10-19-32-24/h7-8,10-17,19-20,30-31H,4-6,9,18H2,1-3H3
InChIKeyHZZBWRSSDGUFJI-UHFFFAOYSA-N
XLogP5.55
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
CID 145060429
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
CID 121270245
4-[4-(furan-2-yl)phenyl]-N,N-dimethylbenzamide
CID 168525452

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide (CID 145061032) is 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide is CCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.
What is the InChIKey of 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide?
The InChIKey is HZZBWRSSDGUFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-4-5-6-9-18-33-25-12-8-7-11-23(25)27(30,31)28(20(2)3)26(29)22-16-14-21(15-17-22)24-13-10-19-32-24/h7-8,10-17,19-20,30-31H,4-6,9,18H2,1-3H3.
What are the key properties of 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide?
4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide has a molecular weight of 451.56 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 145061032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).