[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate

C34H48NO5P — CID 144735106

IUPAC[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
SMILESCCOP(OCC)OCCc1ccc(OC(=O)c2ccccc2NC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C34H48NO5P/c1-7-37-41(38-8-2)39-26-24-30-19-21-31(22-20-30)40-34(36)32-17-9-10-18-33(32)35-25-23-29(6)16-12-15-28(5)14-11-13-27(3)4/h9-10,13,15,17-23,35H,7-8,11-12,14,16,24-26H2,1-6H3/b28-15+,29-23+
InChIKeyVYDYOWQUCHQBAN-SUTOAXABSA-N
MW581.73 g/mol
LogP9.60
Rot. Bonds19

About [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate

[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate (PubChem CID 144735106) has the molecular formula C34H48NO5P and a molecular weight of 581.73 g/mol. Its IUPAC name is [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate.

Molecular Properties

Compound Name[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
PubChem CID144735106
Molecular FormulaC34H48NO5P
Molecular Weight581.73 g/mol
Exact Mass581.33
IUPAC Name[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
SMILESCCOP(OCC)OCCc1ccc(OC(=O)c2ccccc2NC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C34H48NO5P/c1-7-37-41(38-8-2)39-26-24-30-19-21-31(22-20-30)40-34(36)32-17-9-10-18-33(32)35-25-23-29(6)16-12-15-28(5)14-11-13-27(3)4/h9-10,13,15,17-23,35H,7-8,11-12,14,16,24-26H2,1-6H3/b28-15+,29-23+
InChIKeyVYDYOWQUCHQBAN-SUTOAXABSA-N
XLogP9.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,7-dimethylocta-2,6-dienyl)-2-methoxyaniline
CID 68706568
(Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane
CID 144735116
diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate
CID 123607281
[4-(2-diethoxyphosphoryloxyethyl)phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate;[4-(2-diethoxyphosphoryloxyethyl)phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate;[4-(2-diethoxyphosphoryloxyethyl)phenyl] 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzoate;diethyl 2-[4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoyl]amino]phenyl]ethyl phosphate;diethyl 2-[4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]ethyl phosphate;diethyl 2-[4-[[2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzoyl]amino]phenyl]ethyl phosphate
CID 158560122
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate
CID 157120750
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
CID 25106251
[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate
CID 143171095
methyl 2-[3-(4-ethoxyphenyl)propanoylamino]benzoate
CID 19225981
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821

Frequently Asked Questions

What is the IUPAC name of [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
The IUPAC name of [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate (CID 144735106) is [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate.
What is the SMILES notation for [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
The canonical SMILES for [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate is CCOP(OCC)OCCc1ccc(OC(=O)c2ccccc2NC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
The InChIKey is VYDYOWQUCHQBAN-SUTOAXABSA-N. The full InChI is InChI=1S/C34H48NO5P/c1-7-37-41(38-8-2)39-26-24-30-19-21-31(22-20-30)40-34(36)32-17-9-10-18-33(32)35-25-23-29(6)16-12-15-28(5)14-11-13-27(3)4/h9-10,13,15,17-23,35H,7-8,11-12,14,16,24-26H2,1-6H3/b28-15+,29-23+.
What are the key properties of [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate has a molecular weight of 581.73 g/mol, XLogP of 9.60, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate is sourced from PubChem (CID 144735106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).