methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

C28H40N2O4 — CID 66987892

IUPACmethyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C28H40N2O4/c1-21(2)30(22(3)4)19-18-29-28(32)24(13-7-6-8-17-27(31)33-5)20-34-26-16-11-14-23-12-9-10-15-25(23)26/h9-16,21-22H,6-8,17-20H2,1-5H3,(H,29,32)/b24-13+
InChIKeyLBSHHOQIDFNFJS-ZMOGYAJESA-N
MW468.64 g/mol
LogP5.11
Rot. Bonds14

About methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (PubChem CID 66987892) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
PubChem CID66987892
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Namemethyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C28H40N2O4/c1-21(2)30(22(3)4)19-18-29-28(32)24(13-7-6-8-17-27(31)33-5)20-34-26-16-11-14-23-12-9-10-15-25(23)26/h9-16,21-22H,6-8,17-20H2,1-5H3,(H,29,32)/b24-13+
InChIKeyLBSHHOQIDFNFJS-ZMOGYAJESA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
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

N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 90699569
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
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
CID 66987341
(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 141170930
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
methyl 8-naphthalen-1-yloxyoct-6-enoate
CID 140570475
methyl 3-[(2-naphthalen-1-yloxyacetyl)amino]propanoate
CID 26635464
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
N-(2-cyclohex-2-en-1-ylethyl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
CID 91123826
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The IUPAC name of methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (CID 66987892) is methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.
What is the SMILES notation for methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The canonical SMILES for methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is COC(=O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The InChIKey is LBSHHOQIDFNFJS-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H40N2O4/c1-21(2)30(22(3)4)19-18-29-28(32)24(13-7-6-8-17-27(31)33-5)20-34-26-16-11-14-23-12-9-10-15-25(23)26/h9-16,21-22H,6-8,17-20H2,1-5H3,(H,29,32)/b24-13+.
What are the key properties of methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate has a molecular weight of 468.64 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is sourced from PubChem (CID 66987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).