cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate

C29H31NO6S — CID 175139526

IUPACcyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(CNc3cccc(C(=O)OC4CC4)c3)c1OC2
InChIInChI=1S/C29H31NO6S/c1-19-14-25(34-12-5-13-37(2,32)33)16-22-18-35-28-21(7-4-9-26(28)27(19)22)17-30-23-8-3-6-20(15-23)29(31)36-24-10-11-24/h3-4,6-9,14-16,24,30H,5,10-13,17-18H2,1-2H3
InChIKeyDNJOWAKGRKKIQD-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.30
Rot. Bonds10

About cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate

cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate (PubChem CID 175139526) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate.

Molecular Properties

Compound Namecyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate
PubChem CID175139526
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Namecyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(CNc3cccc(C(=O)OC4CC4)c3)c1OC2
InChIInChI=1S/C29H31NO6S/c1-19-14-25(34-12-5-13-37(2,32)33)16-22-18-35-28-21(7-4-9-26(28)27(19)22)17-30-23-8-3-6-20(15-23)29(31)36-24-10-11-24/h3-4,6-9,14-16,24,30H,5,10-13,17-18H2,1-2H3
InChIKeyDNJOWAKGRKKIQD-UHFFFAOYSA-N
XLogP5.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate?
The IUPAC name of cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate (CID 175139526) is cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate.
What is the SMILES notation for cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate?
The canonical SMILES for cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate is Cc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(CNc3cccc(C(=O)OC4CC4)c3)c1OC2.
What is the InChIKey of cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate?
The InChIKey is DNJOWAKGRKKIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-19-14-25(34-12-5-13-37(2,32)33)16-22-18-35-28-21(7-4-9-26(28)27(19)22)17-30-23-8-3-6-20(15-23)29(31)36-24-10-11-24/h3-4,6-9,14-16,24,30H,5,10-13,17-18H2,1-2H3.
What are the key properties of cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate?
cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate has a molecular weight of 521.64 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate is sourced from PubChem (CID 175139526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).