9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate

C47H43NO6 — CID 58904384

IUPAC9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)CC(c3ccccc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C47H43NO6/c1-31-17-19-33(20-18-31)43(32-11-5-4-6-12-32)27-35(49)29-53-36-23-21-34(22-24-36)46(42-26-25-37(51-2)28-45(42)52-3)48-47(50)54-30-44-40-15-9-7-13-38(40)39-14-8-10-16-41(39)44/h4-26,28,43-44,46H,27,29-30H2,1-3H3,(H,48,50)
InChIKeyXCQVQPWJRGPSGE-UHFFFAOYSA-N
MW717.86 g/mol
LogP9.81
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate (PubChem CID 58904384) has the molecular formula C47H43NO6 and a molecular weight of 717.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
PubChem CID58904384
Molecular FormulaC47H43NO6
Molecular Weight717.86 g/mol
Exact Mass717.31
IUPAC Name9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)CC(c3ccccc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C47H43NO6/c1-31-17-19-33(20-18-31)43(32-11-5-4-6-12-32)27-35(49)29-53-36-23-21-34(22-24-36)46(42-26-25-37(51-2)28-45(42)52-3)48-47(50)54-30-44-40-15-9-7-13-38(40)39-14-8-10-16-41(39)44/h4-26,28,43-44,46H,27,29-30H2,1-3H3,(H,48,50)
InChIKeyXCQVQPWJRGPSGE-UHFFFAOYSA-N
XLogP9.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
9H-fluoren-9-ylmethyl N-[(2R)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 51341215
[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
CID 51341728
9H-fluoren-9-ylmethyl N-[2-[[(2,4-dimethoxyphenyl)-[4-[2-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 22892812
tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
CID 51341237
tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 101230545
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
CID 95565900
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate
CID 127239899

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate (CID 58904384) is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)CC(c3ccccc3)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate?
The InChIKey is XCQVQPWJRGPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43NO6/c1-31-17-19-33(20-18-31)43(32-11-5-4-6-12-32)27-35(49)29-53-36-23-21-34(22-24-36)46(42-26-25-37(51-2)28-45(42)52-3)48-47(50)54-30-44-40-15-9-7-13-38(40)39-14-8-10-16-41(39)44/h4-26,28,43-44,46H,27,29-30H2,1-3H3,(H,48,50).
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate has a molecular weight of 717.86 g/mol, XLogP of 9.81, 14 rotatable bonds, 1 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-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 58904384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).