methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate

C31H25NO5 — CID 102121065

IUPACmethyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C31H25NO5/c1-36-30(34)23-16-14-22(15-17-23)29(33)21-12-10-20(11-13-21)18-32-31(35)37-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-17,28H,18-19H2,1H3,(H,32,35)
InChIKeyNBQIVFSTWCMURE-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.74
Rot. Bonds7

About methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate

methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate (PubChem CID 102121065) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
PubChem CID102121065
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Namemethyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C31H25NO5/c1-36-30(34)23-16-14-22(15-17-23)29(33)21-12-10-20(11-13-21)18-32-31(35)37-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-17,28H,18-19H2,1H3,(H,32,35)
InChIKeyNBQIVFSTWCMURE-UHFFFAOYSA-N
XLogP5.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
CID 59704031
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
benzylcarbamoyl 9H-fluoren-9-ylmethyl carbonate
CID 164606401
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(methylaminomethyl)phenyl]propyl]carbamate
CID 170834215
methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
CID 169469992
methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169470205
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(dimethoxyphosphorylmethyl)carbamate
CID 15339929

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate?
The IUPAC name of methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate (CID 102121065) is methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate?
The canonical SMILES for methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate is COC(=O)c1ccc(C(=O)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate?
The InChIKey is NBQIVFSTWCMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5/c1-36-30(34)23-16-14-22(15-17-23)29(33)21-12-10-20(11-13-21)18-32-31(35)37-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-17,28H,18-19H2,1H3,(H,32,35).
What are the key properties of methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate?
methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate has a molecular weight of 491.54 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate is sourced from PubChem (CID 102121065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).