[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate

C23H26N2O5 — CID 135228096

IUPAC[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1c2cc(C=O)ccc2-c2ccc(C(=O)NCCO)cc21
InChIInChI=1S/C23H26N2O5/c1-2-3-8-25-23(29)30-14-21-19-11-15(13-27)4-6-17(19)18-7-5-16(12-20(18)21)22(28)24-9-10-26/h4-7,11-13,21,26H,2-3,8-10,14H2,1H3,(H,24,28)(H,25,29)
InChIKeyPAMQKNHAIGUUTR-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.86
Rot. Bonds9

About [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate

[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate (PubChem CID 135228096) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate.

Molecular Properties

Compound Name[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate
PubChem CID135228096
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1c2cc(C=O)ccc2-c2ccc(C(=O)NCCO)cc21
InChIInChI=1S/C23H26N2O5/c1-2-3-8-25-23(29)30-14-21-19-11-15(13-27)4-6-17(19)18-7-5-16(12-20(18)21)22(28)24-9-10-26/h4-7,11-13,21,26H,2-3,8-10,14H2,1H3,(H,24,28)(H,25,29)
InChIKeyPAMQKNHAIGUUTR-UHFFFAOYSA-N
XLogP2.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate
CID 165397719
N-butyl-4-formylbenzamide
CID 118474745
2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid
CID 158424039
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
4-formyl-N-octylbenzamide
CID 59691779
4-formyl-N-tricosylbenzamide
CID 166066746
[2,7-bis(propylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 163680994
[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 89247588
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
[2-[4-(3-methoxypropoxy)butanoyl]-7-[4-(4-oxobutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-ethylcarbamate
CID 158588769
9H-fluoren-9-ylmethyl N-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl]carbamate
CID 158408156

Frequently Asked Questions

What is the IUPAC name of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate?
The IUPAC name of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate (CID 135228096) is [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate.
What is the SMILES notation for [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate?
The canonical SMILES for [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate is CCCCNC(=O)OCC1c2cc(C=O)ccc2-c2ccc(C(=O)NCCO)cc21.
What is the InChIKey of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate?
The InChIKey is PAMQKNHAIGUUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-3-8-25-23(29)30-14-21-19-11-15(13-27)4-6-17(19)18-7-5-16(12-20(18)21)22(28)24-9-10-26/h4-7,11-13,21,26H,2-3,8-10,14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate?
[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate has a molecular weight of 410.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate is sourced from PubChem (CID 135228096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).