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

C46H42N2O6 — CID 3398540

IUPAC9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccccc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C46H42N2O6/c1-30-17-19-32(20-18-30)44(31-11-5-4-6-12-31)47-43(49)29-53-34-23-21-33(22-24-34)45(40-26-25-35(51-2)27-42(40)52-3)48-46(50)54-28-41-38-15-9-7-13-36(38)37-14-8-10-16-39(37)41/h4-27,41,44-45H,28-29H2,1-3H3,(H,47,49)(H,48,50)
InChIKeyNCLHHCMYYUSRAG-UHFFFAOYSA-N
MW718.85 g/mol
LogP8.92
Rot. Bonds13

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

9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate (PubChem CID 3398540) has the molecular formula C46H42N2O6 and a molecular weight of 718.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate
PubChem CID3398540
Molecular FormulaC46H42N2O6
Molecular Weight718.85 g/mol
Exact Mass718.30
IUPAC Name9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccccc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C46H42N2O6/c1-30-17-19-32(20-18-30)44(31-11-5-4-6-12-31)47-43(49)29-53-34-23-21-33(22-24-34)45(40-26-25-35(51-2)27-42(40)52-3)48-46(50)54-28-41-38-15-9-7-13-36(38)37-14-8-10-16-39(37)41/h4-27,41,44-45H,28-29H2,1-3H3,(H,47,49)(H,48,50)
InChIKeyNCLHHCMYYUSRAG-UHFFFAOYSA-N
XLogP8.92
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 58.92
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-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate (CID 3398540) is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccccc3)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate?
The InChIKey is NCLHHCMYYUSRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2O6/c1-30-17-19-32(20-18-30)44(31-11-5-4-6-12-31)47-43(49)29-53-34-23-21-33(22-24-34)45(40-26-25-35(51-2)27-42(40)52-3)48-46(50)54-28-41-38-15-9-7-13-36(38)37-14-8-10-16-39(37)41/h4-27,41,44-45H,28-29H2,1-3H3,(H,47,49)(H,48,50).
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate has a molecular weight of 718.85 g/mol, XLogP of 8.92, 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-[(2,4-dimethoxyphenyl)-[4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 3398540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).