methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

C24H25NO5 — CID 141170931

IUPACmethyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)Nc1ccco1
InChIInChI=1S/C24H25NO5/c1-28-23(26)15-4-2-3-10-19(24(27)25-22-14-8-16-29-22)17-30-21-13-7-11-18-9-5-6-12-20(18)21/h5-14,16H,2-4,15,17H2,1H3,(H,25,27)/b19-10+
InChIKeyLIYOIWIJZORPOY-VXLYETTFSA-N
MW407.47 g/mol
LogP5.11
Rot. Bonds10

About methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (PubChem CID 141170931) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
PubChem CID141170931
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)Nc1ccco1
InChIInChI=1S/C24H25NO5/c1-28-23(26)15-4-2-3-10-19(24(27)25-22-14-8-16-29-22)17-30-21-13-7-11-18-9-5-6-12-20(18)21/h5-14,16H,2-4,15,17H2,1H3,(H,25,27)/b19-10+
InChIKeyLIYOIWIJZORPOY-VXLYETTFSA-N
XLogP5.11
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
CID 66987341
methyl 8-naphthalen-1-yloxyoct-6-enoate
CID 140570475
N-(4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
CID 173154785
8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66986973
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide;phosphane
CID 175759899
N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883
N-[1-(furan-2-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 60594643

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The IUPAC name of methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (CID 141170931) is methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.
What is the SMILES notation for methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The canonical SMILES for methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is COC(=O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)Nc1ccco1.
What is the InChIKey of methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The InChIKey is LIYOIWIJZORPOY-VXLYETTFSA-N. The full InChI is InChI=1S/C24H25NO5/c1-28-23(26)15-4-2-3-10-19(24(27)25-22-14-8-16-29-22)17-30-21-13-7-11-18-9-5-6-12-20(18)21/h5-14,16H,2-4,15,17H2,1H3,(H,25,27)/b19-10+.
What are the key properties of methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate has a molecular weight of 407.47 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is sourced from PubChem (CID 141170931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).