[1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate

C28H23NO7 — CID 173340196

IUPAC[1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate
SMILESCOc1ccc(COC(=O)C(OC(=O)C(CC#N)OC=O)C2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H23NO7/c1-33-19-12-10-18(11-13-19)16-34-28(32)26(36-27(31)24(14-15-29)35-17-30)25-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25/h2-13,17,24-26H,14,16H2,1H3
InChIKeyHRCOJFUFGNOHKG-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.92
Rot. Bonds10

About [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate

[1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate (PubChem CID 173340196) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate.

Molecular Properties

Compound Name[1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate
PubChem CID173340196
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name[1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate
SMILESCOc1ccc(COC(=O)C(OC(=O)C(CC#N)OC=O)C2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H23NO7/c1-33-19-12-10-18(11-13-19)16-34-28(32)26(36-27(31)24(14-15-29)35-17-30)25-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25/h2-13,17,24-26H,14,16H2,1H3
InChIKeyHRCOJFUFGNOHKG-UHFFFAOYSA-N
XLogP3.92
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
9H-fluoren-9-ylmethyl 2-carboxyoxy-2-(9H-fluoren-9-yl)acetate
CID 90963372
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(2-oxo-1-phenylethenyl) 2-formyloxy-2-[2-[(4-methoxyphenyl)methyl]phenyl]acetate
CID 123909517
[(1R)-1-(9H-fluoren-9-yl)ethyl] formate
CID 174060552

Frequently Asked Questions

What is the IUPAC name of [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate?
The IUPAC name of [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate (CID 173340196) is [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate.
What is the SMILES notation for [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate?
The canonical SMILES for [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate is COc1ccc(COC(=O)C(OC(=O)C(CC#N)OC=O)C2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate?
The InChIKey is HRCOJFUFGNOHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO7/c1-33-19-12-10-18(11-13-19)16-34-28(32)26(36-27(31)24(14-15-29)35-17-30)25-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25/h2-13,17,24-26H,14,16H2,1H3.
What are the key properties of [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate?
[1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate has a molecular weight of 485.49 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-fluoren-9-yl)-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl] 3-cyano-2-formyloxypropanoate is sourced from PubChem (CID 173340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).