diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate

C34H48NO6P — CID 123607281

IUPACdiethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate
SMILESCCOP(=O)(OCC)OCCc1ccc(NC(=O)c2ccccc2OCC=C(C)CCC=C(C)CCC=C(C)C)cc1
InChIInChI=1S/C34H48NO6P/c1-7-39-42(37,40-8-2)41-26-24-30-19-21-31(22-20-30)35-34(36)32-17-9-10-18-33(32)38-25-23-29(6)16-12-15-28(5)14-11-13-27(3)4/h9-10,13,15,17-23H,7-8,11-12,14,16,24-26H2,1-6H3,(H,35,36)
InChIKeyVXUUGECSDZXZLU-UHFFFAOYSA-N
MW597.73 g/mol
LogP9.48
Rot. Bonds19

About diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate

diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate (PubChem CID 123607281) has the molecular formula C34H48NO6P and a molecular weight of 597.73 g/mol. Its IUPAC name is diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate.

Molecular Properties

Compound Namediethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate
PubChem CID123607281
Molecular FormulaC34H48NO6P
Molecular Weight597.73 g/mol
Exact Mass597.32
IUPAC Namediethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate
SMILESCCOP(=O)(OCC)OCCc1ccc(NC(=O)c2ccccc2OCC=C(C)CCC=C(C)CCC=C(C)C)cc1
InChIInChI=1S/C34H48NO6P/c1-7-39-42(37,40-8-2)41-26-24-30-19-21-31(22-20-30)35-34(36)32-17-9-10-18-33(32)38-25-23-29(6)16-12-15-28(5)14-11-13-27(3)4/h9-10,13,15,17-23H,7-8,11-12,14,16,24-26H2,1-6H3,(H,35,36)
InChIKeyVXUUGECSDZXZLU-UHFFFAOYSA-N
XLogP9.48
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
(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
2-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 836714
O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate
CID 57048892
2-ethoxy-N-[4-(propanoylamino)phenyl]benzamide
CID 17204882
2-ethoxy-N-[4-(2-ethoxyethoxy)phenyl]benzamide
CID 17130609
N-(4-butoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628186
2-butoxy-N-[4-[[4-[(2-butoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4941899
2-ethoxy-N-(4-methoxyphenyl)benzamide
CID 5019237
ethyl N-[4-[(2-ethoxybenzoyl)amino]phenyl]carbamate
CID 110178230
N-(4-ethoxyphenyl)-2-(2-phenoxyethoxy)benzamide
CID 4954273

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate?
The IUPAC name of diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate (CID 123607281) is diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate.
What is the SMILES notation for diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate?
The canonical SMILES for diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate is CCOP(=O)(OCC)OCCc1ccc(NC(=O)c2ccccc2OCC=C(C)CCC=C(C)CCC=C(C)C)cc1.
What is the InChIKey of diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate?
The InChIKey is VXUUGECSDZXZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48NO6P/c1-7-39-42(37,40-8-2)41-26-24-30-19-21-31(22-20-30)35-34(36)32-17-9-10-18-33(32)38-25-23-29(6)16-12-15-28(5)14-11-13-27(3)4/h9-10,13,15,17-23H,7-8,11-12,14,16,24-26H2,1-6H3,(H,35,36).
What are the key properties of diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate?
diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate has a molecular weight of 597.73 g/mol, XLogP of 9.48, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate is sourced from PubChem (CID 123607281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).