[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate

C28H41NO6 — CID 142629404

IUPAC[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
SMILESCCCCCCCCCCC(=NOC(=O)CC)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C28H41NO6/c1-7-9-10-11-12-13-14-15-16-21(29-35-25(30)8-2)20-19-24(33-5)26-22(31-3)17-18-23(32-4)27(26)28(20)34-6/h17-19H,7-16H2,1-6H3
InChIKeyCOLZGZJDNBBGSX-UHFFFAOYSA-N
MW487.64 g/mol
LogP7.06
Rot. Bonds16

About [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate

[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate (PubChem CID 142629404) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate.

Molecular Properties

Compound Name[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
PubChem CID142629404
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Name[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
SMILESCCCCCCCCCCC(=NOC(=O)CC)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C28H41NO6/c1-7-9-10-11-12-13-14-15-16-21(29-35-25(30)8-2)20-19-24(33-5)26-22(31-3)17-18-23(32-4)27(26)28(20)34-6/h17-19H,7-16H2,1-6H3
InChIKeyCOLZGZJDNBBGSX-UHFFFAOYSA-N
XLogP7.06
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.06
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)propylideneamino] decanoate
CID 142629384
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-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
CID 177424672
6-[(E)-C-decyl-N-propoxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10551239
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335

Frequently Asked Questions

What is the IUPAC name of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate?
The IUPAC name of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate (CID 142629404) is [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate.
What is the SMILES notation for [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate?
The canonical SMILES for [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate is CCCCCCCCCCC(=NOC(=O)CC)c1cc(OC)c2c(OC)ccc(OC)c2c1OC.
What is the InChIKey of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate?
The InChIKey is COLZGZJDNBBGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO6/c1-7-9-10-11-12-13-14-15-16-21(29-35-25(30)8-2)20-19-24(33-5)26-22(31-3)17-18-23(32-4)27(26)28(20)34-6/h17-19H,7-16H2,1-6H3.
What are the key properties of [1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate?
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate has a molecular weight of 487.64 g/mol, XLogP of 7.06, 16 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)undecylideneamino] propanoate is sourced from PubChem (CID 142629404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).