2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate

C33H33NO9 — CID 163609635

IUPAC2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate
SMILESC=COCCOC(=O)c1ccc(N(c2ccc(C(=O)OCCOC=C)cc2)c2ccc(C(=O)OCCOC=C)cc2)cc1
InChIInChI=1S/C33H33NO9/c1-4-38-19-22-41-31(35)25-7-13-28(14-8-25)34(29-15-9-26(10-16-29)32(36)42-23-20-39-5-2)30-17-11-27(12-18-30)33(37)43-24-21-40-6-3/h4-18H,1-3,19-24H2
InChIKeyHEUFVHQKERPYNG-UHFFFAOYSA-N
MW587.63 g/mol
LogP6.11
Rot. Bonds18

About 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate

2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate (PubChem CID 163609635) has the molecular formula C33H33NO9 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate.

Molecular Properties

Compound Name2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate
PubChem CID163609635
Molecular FormulaC33H33NO9
Molecular Weight587.63 g/mol
Exact Mass587.22
IUPAC Name2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate
SMILESC=COCCOC(=O)c1ccc(N(c2ccc(C(=O)OCCOC=C)cc2)c2ccc(C(=O)OCCOC=C)cc2)cc1
InChIInChI=1S/C33H33NO9/c1-4-38-19-22-41-31(35)25-7-13-28(14-8-25)34(29-15-9-26(10-16-29)32(36)42-23-20-39-5-2)30-17-11-27(12-18-30)33(37)43-24-21-40-6-3/h4-18H,1-3,19-24H2
InChIKeyHEUFVHQKERPYNG-UHFFFAOYSA-N
XLogP6.11
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethenoxyethyl 4-ethynylbenzoate
CID 102440001
2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]anilino]benzoyl]oxyethyl 4-[4-[(4-ethenylphenyl)methoxymethyl]-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]anilino]benzoate
CID 89417418
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-(2-methylprop-1-enoxy)ethyl 4-(dimethylamino)benzoate
CID 152620766
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
bis(2-aminooxyethyl) benzene-1,4-dicarboxylate
CID 164990085
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate?
The IUPAC name of 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate (CID 163609635) is 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate.
What is the SMILES notation for 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate?
The canonical SMILES for 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate is C=COCCOC(=O)c1ccc(N(c2ccc(C(=O)OCCOC=C)cc2)c2ccc(C(=O)OCCOC=C)cc2)cc1.
What is the InChIKey of 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate?
The InChIKey is HEUFVHQKERPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO9/c1-4-38-19-22-41-31(35)25-7-13-28(14-8-25)34(29-15-9-26(10-16-29)32(36)42-23-20-39-5-2)30-17-11-27(12-18-30)33(37)43-24-21-40-6-3/h4-18H,1-3,19-24H2.
What are the key properties of 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate?
2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate has a molecular weight of 587.63 g/mol, XLogP of 6.11, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate is sourced from PubChem (CID 163609635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).