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

C47H44N2O6 — CID 2734066

IUPAC9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C47H44N2O6/c1-30-13-17-32(18-14-30)45(33-19-15-31(2)16-20-33)48-44(50)29-54-35-23-21-34(22-24-35)46(41-26-25-36(52-3)27-43(41)53-4)49-47(51)55-28-42-39-11-7-5-9-37(39)38-10-6-8-12-40(38)42/h5-27,42,45-46H,28-29H2,1-4H3,(H,48,50)(H,49,51)
InChIKeyJDDWRLPTKIOUOF-UHFFFAOYSA-N
MW732.88 g/mol
LogP9.23
Rot. Bonds13

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

9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 2734066) has the molecular formula C47H44N2O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID2734066
Molecular FormulaC47H44N2O6
Molecular Weight732.88 g/mol
Exact Mass732.32
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C47H44N2O6/c1-30-13-17-32(18-14-30)45(33-19-15-31(2)16-20-33)48-44(50)29-54-35-23-21-34(22-24-35)46(41-26-25-36(52-3)27-43(41)53-4)49-47(51)55-28-42-39-11-7-5-9-37(39)38-10-6-8-12-40(38)42/h5-27,42,45-46H,28-29H2,1-4H3,(H,48,50)(H,49,51)
InChIKeyJDDWRLPTKIOUOF-UHFFFAOYSA-N
XLogP9.23
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 59.23
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-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate (CID 2734066) is 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is JDDWRLPTKIOUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O6/c1-30-13-17-32(18-14-30)45(33-19-15-31(2)16-20-33)48-44(50)29-54-35-23-21-34(22-24-35)46(41-26-25-36(52-3)27-43(41)53-4)49-47(51)55-28-42-39-11-7-5-9-37(39)38-10-6-8-12-40(38)42/h5-27,42,45-46H,28-29H2,1-4H3,(H,48,50)(H,49,51).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 732.88 g/mol, XLogP of 9.23, 13 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-[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 2734066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).