(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate

C25H29NO5 — CID 170085611

IUPAC(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate
SMILESC=CC(=O)NCCCCCCOc1ccc(C(=O)Oc2ccc(OC)c(C=C)c2)cc1
InChIInChI=1S/C25H29NO5/c1-4-19-18-22(14-15-23(19)29-3)31-25(28)20-10-12-21(13-11-20)30-17-9-7-6-8-16-26-24(27)5-2/h4-5,10-15,18H,1-2,6-9,16-17H2,3H3,(H,26,27)
InChIKeyUFZFZZKCOSSXBT-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.80
Rot. Bonds13

About (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate

(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate (PubChem CID 170085611) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate.

Molecular Properties

Compound Name(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate
PubChem CID170085611
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate
SMILESC=CC(=O)NCCCCCCOc1ccc(C(=O)Oc2ccc(OC)c(C=C)c2)cc1
InChIInChI=1S/C25H29NO5/c1-4-19-18-22(14-15-23(19)29-3)31-25(28)20-10-12-21(13-11-20)30-17-9-7-6-8-16-26-24(27)5-2/h4-5,10-15,18H,1-2,6-9,16-17H2,3H3,(H,26,27)
InChIKeyUFZFZZKCOSSXBT-UHFFFAOYSA-N
XLogP4.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-[4-[[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]amino]butylcarbamoyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 87163834
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate
CID 144956520
(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
CID 157129193
[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 134548222
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate?
The IUPAC name of (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate (CID 170085611) is (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate.
What is the SMILES notation for (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate?
The canonical SMILES for (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate is C=CC(=O)NCCCCCCOc1ccc(C(=O)Oc2ccc(OC)c(C=C)c2)cc1.
What is the InChIKey of (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate?
The InChIKey is UFZFZZKCOSSXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-19-18-22(14-15-23(19)29-3)31-25(28)20-10-12-21(13-11-20)30-17-9-7-6-8-16-26-24(27)5-2/h4-5,10-15,18H,1-2,6-9,16-17H2,3H3,(H,26,27).
What are the key properties of (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate?
(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate has a molecular weight of 423.51 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate is sourced from PubChem (CID 170085611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).