N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

C27H32N2O6 — CID 173154785

IUPACN-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
SMILESCCOC1(O)C=CC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)=CC1
InChIInChI=1S/C27H32N2O6/c1-2-35-27(32)17-15-22(16-18-27)28-26(31)21(10-4-3-5-14-25(30)29-33)19-34-24-13-8-11-20-9-6-7-12-23(20)24/h6-13,15-17,32-33H,2-5,14,18-19H2,1H3,(H,28,31)(H,29,30)
InChIKeyJKQFTMSGBHBHQZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.90
Rot. Bonds12

About N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide (PubChem CID 173154785) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide.

Molecular Properties

Compound NameN-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
PubChem CID173154785
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC NameN-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
SMILESCCOC1(O)C=CC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)=CC1
InChIInChI=1S/C27H32N2O6/c1-2-35-27(32)17-15-22(16-18-27)28-26(31)21(10-4-3-5-14-25(30)29-33)19-34-24-13-8-11-20-9-6-7-12-23(20)24/h6-13,15-17,32-33H,2-5,14,18-19H2,1H3,(H,28,31)(H,29,30)
InChIKeyJKQFTMSGBHBHQZ-UHFFFAOYSA-N
XLogP3.90
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 141170931
(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide;phosphane
CID 175759899
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
N-(2-cyclohex-2-en-1-ylethyl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
CID 91123826
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
(Z)-N-[4-(dimethylamino)butyl]-N'-hydroxy-3-(naphthalen-1-yloxymethyl)non-3-enediamide
CID 167158499
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
N-hydroxy-7-(naphthalen-1-yloxymethyl)-8-[(1-propan-2-ylpiperidin-4-yl)amino]oct-6-enamide
CID 74349091
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 141170930

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide?
The IUPAC name of N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide (CID 173154785) is N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide.
What is the SMILES notation for N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide?
The canonical SMILES for N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide is CCOC1(O)C=CC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)=CC1.
What is the InChIKey of N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide?
The InChIKey is JKQFTMSGBHBHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-2-35-27(32)17-15-22(16-18-27)28-26(31)21(10-4-3-5-14-25(30)29-33)19-34-24-13-8-11-20-9-6-7-12-23(20)24/h6-13,15-17,32-33H,2-5,14,18-19H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide?
N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide has a molecular weight of 480.56 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide is sourced from PubChem (CID 173154785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).