methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate

C24H31NO5 — CID 13477620

IUPACmethyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate
SMILESCCCCCCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIInChI=1S/C24H31NO5/c1-4-5-6-7-10-19-12-13-21(15-22(19)28-2)30-17-18-9-8-11-20(14-18)25-23(26)16-24(27)29-3/h8-9,11-15H,4-7,10,16-17H2,1-3H3,(H,25,26)
InChIKeyKCPILQQRESVBSN-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.90
Rot. Bonds12

About methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate

methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate (PubChem CID 13477620) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate
PubChem CID13477620
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namemethyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate
SMILESCCCCCCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIInChI=1S/C24H31NO5/c1-4-5-6-7-10-19-12-13-21(15-22(19)28-2)30-17-18-9-8-11-20(14-18)25-23(26)16-24(27)29-3/h8-9,11-15H,4-7,10,16-17H2,1-3H3,(H,25,26)
InChIKeyKCPILQQRESVBSN-UHFFFAOYSA-N
XLogP4.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate
CID 13477625
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
N-(3-hexoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 17094764
N-(3-hexoxyphenyl)-2-(4-phenylmethoxyanilino)acetamide
CID 54822027
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785
2-(4-methoxy-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57057566
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
N-(3-hexoxyphenyl)-2-(2-methoxyanilino)acetamide
CID 54817265
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
N-(3-ethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 7699788

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate (CID 13477620) is methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate is CCCCCCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC.
What is the InChIKey of methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate?
The InChIKey is KCPILQQRESVBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-5-6-7-10-19-12-13-21(15-22(19)28-2)30-17-18-9-8-11-20(14-18)25-23(26)16-24(27)29-3/h8-9,11-15H,4-7,10,16-17H2,1-3H3,(H,25,26).
What are the key properties of methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate?
methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate has a molecular weight of 413.51 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 13477620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).