[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate

C27H39NO6 — CID 142629384

IUPAC[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate
SMILESCCCCCCCCCC(=O)ON=C(CC)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C27H39NO6/c1-7-9-10-11-12-13-14-15-24(29)34-28-20(8-2)19-18-23(32-5)25-21(30-3)16-17-22(31-4)26(25)27(19)33-6/h16-18H,7-15H2,1-6H3
InChIKeyCEQMZQHTROYASB-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.67
Rot. Bonds15

About [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate

[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate (PubChem CID 142629384) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate.

Molecular Properties

Compound Name[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate
PubChem CID142629384
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate
SMILESCCCCCCCCCC(=O)ON=C(CC)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C27H39NO6/c1-7-9-10-11-12-13-14-15-24(29)34-28-20(8-2)19-18-23(32-5)25-21(30-3)16-17-22(31-4)26(25)27(19)33-6/h16-18H,7-15H2,1-6H3
InChIKeyCEQMZQHTROYASB-UHFFFAOYSA-N
XLogP6.67
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
CID 142629404
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
N-propoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)tridecan-1-imine
CID 142629408
N-propoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)nonan-1-imine
CID 142629347
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate
CID 11684557
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233

Frequently Asked Questions

What is the IUPAC name of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate?
The IUPAC name of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate (CID 142629384) is [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate.
What is the SMILES notation for [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate?
The canonical SMILES for [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate is CCCCCCCCCC(=O)ON=C(CC)c1cc(OC)c2c(OC)ccc(OC)c2c1OC.
What is the InChIKey of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate?
The InChIKey is CEQMZQHTROYASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO6/c1-7-9-10-11-12-13-14-15-24(29)34-28-20(8-2)19-18-23(32-5)25-21(30-3)16-17-22(31-4)26(25)27(19)33-6/h16-18H,7-15H2,1-6H3.
What are the key properties of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate?
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate has a molecular weight of 473.61 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate is sourced from PubChem (CID 142629384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).