[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate

C30H36N2O6 — CID 158632418

IUPAC[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
SMILESC=C(C)C(=O)Cc1ccc(OC(=O)NCCCCCCCC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C30H36N2O6/c1-21(2)27(33)20-23-11-15-26(16-12-23)38-30(36)31-19-9-7-5-6-8-10-28(34)37-25-17-13-24(14-18-25)32-29(35)22(3)4/h11-18H,1,3,5-10,19-20H2,2,4H3,(H,31,36)(H,32,35)
InChIKeyTVLFHINVIJWNJL-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.92
Rot. Bonds15

About [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate

[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate (PubChem CID 158632418) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
PubChem CID158632418
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
SMILESC=C(C)C(=O)Cc1ccc(OC(=O)NCCCCCCCC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C30H36N2O6/c1-21(2)27(33)20-23-11-15-26(16-12-23)38-30(36)31-19-9-7-5-6-8-10-28(34)37-25-17-13-24(14-18-25)32-29(35)22(3)4/h11-18H,1,3,5-10,19-20H2,2,4H3,(H,31,36)(H,32,35)
InChIKeyTVLFHINVIJWNJL-UHFFFAOYSA-N
XLogP5.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
CID 134552296
2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
CID 159717917
(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate
CID 163996979
sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate
CID 71535647
6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
CID 10780347
N-(4-hydroxyphenyl)-11-(2-methylprop-2-enoylamino)undecanamide
CID 101032616
[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
CID 58962148
(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate?
The IUPAC name of [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate (CID 158632418) is [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate.
What is the SMILES notation for [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate?
The canonical SMILES for [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate is C=C(C)C(=O)Cc1ccc(OC(=O)NCCCCCCCC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate?
The InChIKey is TVLFHINVIJWNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-21(2)27(33)20-23-11-15-26(16-12-23)38-30(36)31-19-9-7-5-6-8-10-28(34)37-25-17-13-24(14-18-25)32-29(35)22(3)4/h11-18H,1,3,5-10,19-20H2,2,4H3,(H,31,36)(H,32,35).
What are the key properties of [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate?
[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate has a molecular weight of 520.63 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate is sourced from PubChem (CID 158632418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).