methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate

C31H28N2O4 — CID 58489827

IUPACmethyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc2c(c1)C(C)(C)c1cc(Nc3ccccc3C(=O)OC)ccc1-2
InChIInChI=1S/C31H28N2O4/c1-31(2)25-17-19(32-27-11-7-5-9-23(27)29(34)36-3)13-15-21(25)22-16-14-20(18-26(22)31)33-28-12-8-6-10-24(28)30(35)37-4/h5-18,32-33H,1-4H3
InChIKeyYSPNVPRIEPBMHE-UHFFFAOYSA-N
MW492.58 g/mol
LogP7.05
Rot. Bonds6

About methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate

methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate (PubChem CID 58489827) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate
PubChem CID58489827
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Namemethyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc2c(c1)C(C)(C)c1cc(Nc3ccccc3C(=O)OC)ccc1-2
InChIInChI=1S/C31H28N2O4/c1-31(2)25-17-19(32-27-11-7-5-9-23(27)29(34)36-3)13-15-21(25)22-16-14-20(18-26(22)31)33-28-12-8-6-10-24(28)30(35)37-4/h5-18,32-33H,1-4H3
InChIKeyYSPNVPRIEPBMHE-UHFFFAOYSA-N
XLogP7.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate (CID 58489827) is methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccc2c(c1)C(C)(C)c1cc(Nc3ccccc3C(=O)OC)ccc1-2.
What is the InChIKey of methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate?
The InChIKey is YSPNVPRIEPBMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-31(2)25-17-19(32-27-11-7-5-9-23(27)29(34)36-3)13-15-21(25)22-16-14-20(18-26(22)31)33-28-12-8-6-10-24(28)30(35)37-4/h5-18,32-33H,1-4H3.
What are the key properties of methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate?
methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate has a molecular weight of 492.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate is sourced from PubChem (CID 58489827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).