[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C34H33NO5 — CID 51341738

IUPAC[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCc1ccc(COc2ccc(COC(=O)CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C34H33NO5/c1-24-12-14-25(15-13-24)21-38-27-18-16-26(17-19-27)22-39-33(36)11-6-20-35-34(37)40-23-32-30-9-4-2-7-28(30)29-8-3-5-10-31(29)32/h2-5,7-10,12-19,32H,6,11,20-23H2,1H3,(H,35,37)
InChIKeyWXNZWLDLBGWJRZ-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.94
Rot. Bonds11

About [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 51341738) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID51341738
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCc1ccc(COc2ccc(COC(=O)CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C34H33NO5/c1-24-12-14-25(15-13-24)21-38-27-18-16-26(17-19-27)22-39-33(36)11-6-20-35-34(37)40-23-32-30-9-4-2-7-28(30)29-8-3-5-10-31(29)32/h2-5,7-10,12-19,32H,6,11,20-23H2,1H3,(H,35,37)
InChIKeyWXNZWLDLBGWJRZ-UHFFFAOYSA-N
XLogP6.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341767
3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid
CID 56971426
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
9H-fluoren-9-ylmethyl N-[5-(4-acetylphenoxy)pentyl]carbamate
CID 90136782
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
CID 70264065
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 51341738) is [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is Cc1ccc(COc2ccc(COC(=O)CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is WXNZWLDLBGWJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5/c1-24-12-14-25(15-13-24)21-38-27-18-16-26(17-19-27)22-39-33(36)11-6-20-35-34(37)40-23-32-30-9-4-2-7-28(30)29-8-3-5-10-31(29)32/h2-5,7-10,12-19,32H,6,11,20-23H2,1H3,(H,35,37).
What are the key properties of [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 535.64 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 51341738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).