9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate

C36H38N2O6 — CID 71196865

IUPAC9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCC(C)C)cc2)c(OC)c1
InChIInChI=1S/C36H38N2O6/c1-23(2)20-37-34(39)22-43-25-15-13-24(14-16-25)35(31-18-17-26(41-3)19-33(31)42-4)38-36(40)44-21-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-19,23,32,35H,20-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyJAKWUMAXEIITAB-UHFFFAOYSA-N
MW594.71 g/mol
LogP6.48
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate (PubChem CID 71196865) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate
PubChem CID71196865
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCC(C)C)cc2)c(OC)c1
InChIInChI=1S/C36H38N2O6/c1-23(2)20-37-34(39)22-43-25-15-13-24(14-16-25)35(31-18-17-26(41-3)19-33(31)42-4)38-36(40)44-21-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-19,23,32,35H,20-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyJAKWUMAXEIITAB-UHFFFAOYSA-N
XLogP6.48
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate (CID 71196865) is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCC(C)C)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate?
The InChIKey is JAKWUMAXEIITAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-23(2)20-37-34(39)22-43-25-15-13-24(14-16-25)35(31-18-17-26(41-3)19-33(31)42-4)38-36(40)44-21-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-19,23,32,35H,20-22H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate has a molecular weight of 594.71 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 71196865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).