butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate

C30H36N2O6 — CID 67780532

IUPACbutyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
SMILESCCCCOC(=O)c1ccccc1N.CCOC(=O)c1ccccc1N.COC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H15NO2.C10H10O2.C9H11NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-12-9(11)7-5-3-4-6-8(7)10/h4-7H,2-3,8,12H2,1H3;2-8H,1H3;3-6H,2,10H2,1H3
InChIKeyLARSOHNENRGKOE-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.54
Rot. Bonds8

About butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate

butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate (PubChem CID 67780532) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
PubChem CID67780532
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Namebutyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
SMILESCCCCOC(=O)c1ccccc1N.CCOC(=O)c1ccccc1N.COC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H15NO2.C10H10O2.C9H11NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-12-9(11)7-5-3-4-6-8(7)10/h4-7H,2-3,8,12H2,1H3;2-8H,1H3;3-6H,2,10H2,1H3
InChIKeyLARSOHNENRGKOE-UHFFFAOYSA-N
XLogP5.54
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl 2-aminobenzoate
CID 5095316
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
3-methoxypropyl 2-aminobenzoate
CID 61278385
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
CID 11468402
diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
CID 6277559
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927

Frequently Asked Questions

What is the IUPAC name of butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate?
The IUPAC name of butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate (CID 67780532) is butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate.
What is the SMILES notation for butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate?
The canonical SMILES for butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate is CCCCOC(=O)c1ccccc1N.CCOC(=O)c1ccccc1N.COC(=O)C=Cc1ccccc1.
What is the InChIKey of butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate?
The InChIKey is LARSOHNENRGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C10H10O2.C9H11NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-12-9(11)7-5-3-4-6-8(7)10/h4-7H,2-3,8,12H2,1H3;2-8H,1H3;3-6H,2,10H2,1H3.
What are the key properties of butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate?
butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate has a molecular weight of 520.63 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 67780532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).