ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate

C42H47NO6 — CID 70244685

IUPACethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1N(Cc1ccccc1)C(=O)COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C42H47NO6/c1-5-47-42(45)41-38(26-37(48-29-35-20-11-7-12-21-35)27-39(41)49-30-36-22-13-8-14-23-36)43(28-34-18-9-6-10-19-34)40(44)31-46-25-24-33(4)17-15-16-32(2)3/h6-14,16,18-24,26-27H,5,15,17,25,28-31H2,1-4H3/b33-24+
InChIKeyRMYXSNQMEGFABT-IWBSIUBASA-N
MW661.84 g/mol
LogP9.26
Rot. Bonds18

About ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate

ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate (PubChem CID 70244685) has the molecular formula C42H47NO6 and a molecular weight of 661.84 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate
PubChem CID70244685
Molecular FormulaC42H47NO6
Molecular Weight661.84 g/mol
Exact Mass661.34
IUPAC Nameethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1N(Cc1ccccc1)C(=O)COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C42H47NO6/c1-5-47-42(45)41-38(26-37(48-29-35-20-11-7-12-21-35)27-39(41)49-30-36-22-13-8-14-23-36)43(28-34-18-9-6-10-19-34)40(44)31-46-25-24-33(4)17-15-16-32(2)3/h6-14,16,18-24,26-27H,5,15,17,25,28-31H2,1-4H3/b33-24+
InChIKeyRMYXSNQMEGFABT-IWBSIUBASA-N
XLogP9.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate?
The IUPAC name of ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate (CID 70244685) is ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate.
What is the SMILES notation for ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate?
The canonical SMILES for ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate is CCOC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1N(Cc1ccccc1)C(=O)COC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate?
The InChIKey is RMYXSNQMEGFABT-IWBSIUBASA-N. The full InChI is InChI=1S/C42H47NO6/c1-5-47-42(45)41-38(26-37(48-29-35-20-11-7-12-21-35)27-39(41)49-30-36-22-13-8-14-23-36)43(28-34-18-9-6-10-19-34)40(44)31-46-25-24-33(4)17-15-16-32(2)3/h6-14,16,18-24,26-27H,5,15,17,25,28-31H2,1-4H3/b33-24+.
What are the key properties of ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate?
ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate has a molecular weight of 661.84 g/mol, XLogP of 9.26, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 70244685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).