(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate

C23H27NO6 — CID 88609531

IUPAC(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)ONc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27NO6/c1-3-22(25)29-17-7-5-4-6-16-28-21-12-8-18(9-13-21)23(26)30-24-19-10-14-20(27-2)15-11-19/h3,8-15,24H,1,4-7,16-17H2,2H3
InChIKeyGPEZUOCXGWJTFQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.55
Rot. Bonds13

About (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate

(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 88609531) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID88609531
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)ONc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27NO6/c1-3-22(25)29-17-7-5-4-6-16-28-21-12-8-18(9-13-21)23(26)30-24-19-10-14-20(27-2)15-11-19/h3,8-15,24H,1,4-7,16-17H2,2H3
InChIKeyGPEZUOCXGWJTFQ-UHFFFAOYSA-N
XLogP4.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58152621

Frequently Asked Questions

What is the IUPAC name of (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 88609531) is (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)ONc2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is GPEZUOCXGWJTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-22(25)29-17-7-5-4-6-16-28-21-12-8-18(9-13-21)23(26)30-24-19-10-14-20(27-2)15-11-19/h3,8-15,24H,1,4-7,16-17H2,2H3.
What are the key properties of (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate?
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 88609531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).