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

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

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Related Compounds

carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate
CID 158821102
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
CID 112988468
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411
N-(9,9-dimethylfluoren-2-yl)-9,9,10,10-tetramethylanthracen-2-amine
CID 166647046
2-N,2-N',7-N,7-N'-tetrakis(2-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134515822
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816

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).