methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate

C28H33NO3 — CID 19595333

IUPACmethyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate
SMILESCCCCC1=CNC2=C(CCCC2)C1OCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C28H33NO3/c1-3-4-9-22-18-29-26-13-8-7-12-25(26)27(22)32-19-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28(30)31-2/h5-6,10-11,14-18,27,29H,3-4,7-9,12-13,19H2,1-2H3
InChIKeyVCPXVRUDNHHUHZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.53
Rot. Bonds8

About methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate

methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate (PubChem CID 19595333) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate
PubChem CID19595333
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Namemethyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate
SMILESCCCCC1=CNC2=C(CCCC2)C1OCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C28H33NO3/c1-3-4-9-22-18-29-26-13-8-7-12-25(26)27(22)32-19-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28(30)31-2/h5-6,10-11,14-18,27,29H,3-4,7-9,12-13,19H2,1-2H3
InChIKeyVCPXVRUDNHHUHZ-UHFFFAOYSA-N
XLogP6.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate (CID 19595333) is methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate is CCCCC1=CNC2=C(CCCC2)C1OCc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate?
The InChIKey is VCPXVRUDNHHUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-4-9-22-18-29-26-13-8-7-12-25(26)27(22)32-19-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28(30)31-2/h5-6,10-11,14-18,27,29H,3-4,7-9,12-13,19H2,1-2H3.
What are the key properties of methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate?
methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate has a molecular weight of 431.58 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate is sourced from PubChem (CID 19595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).