[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate

C33H35NO9 — CID 118216431

IUPAC[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)OCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H35NO9/c1-4-5-20-41-33(38)34-26-12-8-24(9-13-26)31(36)42-28-16-18-29(19-17-28)43-32(37)25-10-14-27(15-11-25)39-21-6-7-22-40-30(35)23(2)3/h8-19H,2,4-7,20-22H2,1,3H3,(H,34,38)
InChIKeyFXNCWIAERQVBJB-UHFFFAOYSA-N
MW589.64 g/mol
LogP6.75
Rot. Bonds15

About [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate

[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate (PubChem CID 118216431) has the molecular formula C33H35NO9 and a molecular weight of 589.64 g/mol. Its IUPAC name is [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
PubChem CID118216431
Molecular FormulaC33H35NO9
Molecular Weight589.64 g/mol
Exact Mass589.23
IUPAC Name[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)OCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H35NO9/c1-4-5-20-41-33(38)34-26-12-8-24(9-13-26)31(36)42-28-16-18-29(19-17-28)43-32(37)25-10-14-27(15-11-25)39-21-6-7-22-40-30(35)23(2)3/h8-19H,2,4-7,20-22H2,1,3H3,(H,34,38)
InChIKeyFXNCWIAERQVBJB-UHFFFAOYSA-N
XLogP6.75
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate?
The IUPAC name of [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate (CID 118216431) is [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate.
What is the SMILES notation for [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate?
The canonical SMILES for [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate is C=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)OCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate?
The InChIKey is FXNCWIAERQVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO9/c1-4-5-20-41-33(38)34-26-12-8-24(9-13-26)31(36)42-28-16-18-29(19-17-28)43-32(37)25-10-14-27(15-11-25)39-21-6-7-22-40-30(35)23(2)3/h8-19H,2,4-7,20-22H2,1,3H3,(H,34,38).
What are the key properties of [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate?
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate has a molecular weight of 589.64 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate is sourced from PubChem (CID 118216431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).