methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate

C39H59NO7 — CID 68706498

IUPACmethyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N(CC=C(C)CCC=C(C)COC2CCCCO2)CC=C(C)CCC=C(C)COC2CCCCO2)c1
InChIInChI=1S/C39H59NO7/c1-30(13-11-15-32(3)28-46-37-17-7-9-25-44-37)21-23-40(35-27-34(39(41)43-6)19-20-36(35)42-5)24-22-31(2)14-12-16-33(4)29-47-38-18-8-10-26-45-38/h15-16,19-22,27,37-38H,7-14,17-18,23-26,28-29H2,1-6H3
InChIKeyZZNDVZZSIKYOGX-UHFFFAOYSA-N
MW653.90 g/mol
LogP8.72
Rot. Bonds19

About methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate

methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate (PubChem CID 68706498) has the molecular formula C39H59NO7 and a molecular weight of 653.90 g/mol. Its IUPAC name is methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
PubChem CID68706498
Molecular FormulaC39H59NO7
Molecular Weight653.90 g/mol
Exact Mass653.43
IUPAC Namemethyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N(CC=C(C)CCC=C(C)COC2CCCCO2)CC=C(C)CCC=C(C)COC2CCCCO2)c1
InChIInChI=1S/C39H59NO7/c1-30(13-11-15-32(3)28-46-37-17-7-9-25-44-37)21-23-40(35-27-34(39(41)43-6)19-20-36(35)42-5)24-22-31(2)14-12-16-33(4)29-47-38-18-8-10-26-45-38/h15-16,19-22,27,37-38H,7-14,17-18,23-26,28-29H2,1-6H3
InChIKeyZZNDVZZSIKYOGX-UHFFFAOYSA-N
XLogP8.72
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate (CID 68706498) is methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(N(CC=C(C)CCC=C(C)COC2CCCCO2)CC=C(C)CCC=C(C)COC2CCCCO2)c1.
What is the InChIKey of methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
The InChIKey is ZZNDVZZSIKYOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59NO7/c1-30(13-11-15-32(3)28-46-37-17-7-9-25-44-37)21-23-40(35-27-34(39(41)43-6)19-20-36(35)42-5)24-22-31(2)14-12-16-33(4)29-47-38-18-8-10-26-45-38/h15-16,19-22,27,37-38H,7-14,17-18,23-26,28-29H2,1-6H3.
What are the key properties of methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate has a molecular weight of 653.90 g/mol, XLogP of 8.72, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 68706498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).