2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate

C31H42N2O4 — CID 134245630

IUPAC2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate
SMILESC=C(CNC)C(=O)OCCc1cc(CCOC(=O)C(=C)CNC)cc(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C31H42N2O4/c1-6-7-8-9-25-10-12-28(13-11-25)29-19-26(14-16-36-30(34)23(2)21-32-4)18-27(20-29)15-17-37-31(35)24(3)22-33-5/h10-13,18-20,32-33H,2-3,6-9,14-17,21-22H2,1,4-5H3
InChIKeyRCOGLTWKJBRNCA-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.81
Rot. Bonds17

About 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate

2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate (PubChem CID 134245630) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate
PubChem CID134245630
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate
SMILESC=C(CNC)C(=O)OCCc1cc(CCOC(=O)C(=C)CNC)cc(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C31H42N2O4/c1-6-7-8-9-25-10-12-28(13-11-25)29-19-26(14-16-36-30(34)23(2)21-32-4)18-27(20-29)15-17-37-31(35)24(3)22-33-5/h10-13,18-20,32-33H,2-3,6-9,14-17,21-22H2,1,4-5H3
InChIKeyRCOGLTWKJBRNCA-UHFFFAOYSA-N
XLogP4.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 163755739
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164101
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164073
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
1-(2-methoxyethyl)-4-(4-pentylphenyl)benzene
CID 58090333
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate?
The IUPAC name of 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate (CID 134245630) is 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate?
The canonical SMILES for 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate is C=C(CNC)C(=O)OCCc1cc(CCOC(=O)C(=C)CNC)cc(-c2ccc(CCCCC)cc2)c1.
What is the InChIKey of 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate?
The InChIKey is RCOGLTWKJBRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-6-7-8-9-25-10-12-28(13-11-25)29-19-26(14-16-36-30(34)23(2)21-32-4)18-27(20-29)15-17-37-31(35)24(3)22-33-5/h10-13,18-20,32-33H,2-3,6-9,14-17,21-22H2,1,4-5H3.
What are the key properties of 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate?
2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate has a molecular weight of 506.69 g/mol, XLogP of 4.81, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate is sourced from PubChem (CID 134245630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).