[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate

C50H48N2O10 — CID 51341728

IUPAC[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)OCc3ccc(OCC(=O)NCc4ccc(C)cc4)cc3OC)cc2)c(OC)c1
InChIInChI=1S/C50H48N2O10/c1-32-13-15-33(16-14-32)27-51-47(53)30-59-38-22-19-35(45(26-38)57-3)28-61-48(54)31-60-36-20-17-34(18-21-36)49(43-24-23-37(56-2)25-46(43)58-4)52-50(55)62-29-44-41-11-7-5-9-39(41)40-10-6-8-12-42(40)44/h5-26,44,49H,27-31H2,1-4H3,(H,51,53)(H,52,55)
InChIKeyYZGVEUZPRYHGGQ-UHFFFAOYSA-N
MW836.94 g/mol
LogP8.47
Rot. Bonds18

About [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate

[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate (PubChem CID 51341728) has the molecular formula C50H48N2O10 and a molecular weight of 836.94 g/mol. Its IUPAC name is [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
PubChem CID51341728
Molecular FormulaC50H48N2O10
Molecular Weight836.94 g/mol
Exact Mass836.33
IUPAC Name[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)OCc3ccc(OCC(=O)NCc4ccc(C)cc4)cc3OC)cc2)c(OC)c1
InChIInChI=1S/C50H48N2O10/c1-32-13-15-33(16-14-32)27-51-47(53)30-59-38-22-19-35(45(26-38)57-3)28-61-48(54)31-60-36-20-17-34(18-21-36)49(43-24-23-37(56-2)25-46(43)58-4)52-50(55)62-29-44-41-11-7-5-9-39(41)40-10-6-8-12-42(40)44/h5-26,44,49H,27-31H2,1-4H3,(H,51,53)(H,52,55)
InChIKeyYZGVEUZPRYHGGQ-UHFFFAOYSA-N
XLogP8.47
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.94
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate with MolForge

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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-[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
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
CID 58904384
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
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
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341472
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 51341548
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 51341457
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate?
The IUPAC name of [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) is [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate.
What is the SMILES notation for [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate?
The canonical SMILES for [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)OCc3ccc(OCC(=O)NCc4ccc(C)cc4)cc3OC)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate?
The InChIKey is YZGVEUZPRYHGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2O10/c1-32-13-15-33(16-14-32)27-51-47(53)30-59-38-22-19-35(45(26-38)57-3)28-61-48(54)31-60-36-20-17-34(18-21-36)49(43-24-23-37(56-2)25-46(43)58-4)52-50(55)62-29-44-41-11-7-5-9-39(41)40-10-6-8-12-42(40)44/h5-26,44,49H,27-31H2,1-4H3,(H,51,53)(H,52,55).
What are the key properties of [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate?
[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate has a molecular weight of 836.94 g/mol, XLogP of 8.47, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate is sourced from PubChem (CID 51341728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).