7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate

C17H17NO3 — CID 104784291

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2Cc3ccccc32)ccc1N
InChIInChI=1S/C17H17NO3/c1-20-16-9-12(6-7-15(16)18)17(19)21-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10,18H2,1H3
InChIKeyBMHQHJIDQBAVRQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.77
Rot. Bonds4

About 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate

7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate (PubChem CID 104784291) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
PubChem CID104784291
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2Cc3ccccc32)ccc1N
InChIInChI=1S/C17H17NO3/c1-20-16-9-12(6-7-15(16)18)17(19)21-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10,18H2,1H3
InChIKeyBMHQHJIDQBAVRQ-UHFFFAOYSA-N
XLogP2.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate 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

7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
CID 82787273
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
CID 66418341
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
methyl 4-amino-3-methoxybenzoate
CID 602411
2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate
CID 175587267
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
CID 82003693
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate (CID 104784291) is 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCC2Cc3ccccc32)ccc1N.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate?
The InChIKey is BMHQHJIDQBAVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-16-9-12(6-7-15(16)18)17(19)21-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10,18H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate?
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate has a molecular weight of 283.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104784291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).