tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate

C24H26N2O6 — CID 134134337

IUPACtert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc(OCCNC(=O)OC(C)(C)C)cc3)ccc12
InChIInChI=1S/C24H26N2O6/c1-15-13-21(27)31-20-14-17(7-10-19(15)20)26-22(28)16-5-8-18(9-6-16)30-12-11-25-23(29)32-24(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyIYKFQABBBRSTSU-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate (PubChem CID 134134337) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate
PubChem CID134134337
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Nametert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc(OCCNC(=O)OC(C)(C)C)cc3)ccc12
InChIInChI=1S/C24H26N2O6/c1-15-13-21(27)31-20-14-17(7-10-19(15)20)26-22(28)16-5-8-18(9-6-16)30-12-11-25-23(29)32-24(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyIYKFQABBBRSTSU-UHFFFAOYSA-N
XLogP4.26
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate (CID 134134337) is tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate is Cc1cc(=O)oc2cc(NC(=O)c3ccc(OCCNC(=O)OC(C)(C)C)cc3)ccc12.
What is the InChIKey of tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate?
The InChIKey is IYKFQABBBRSTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-15-13-21(27)31-20-14-17(7-10-19(15)20)26-22(28)16-5-8-18(9-6-16)30-12-11-25-23(29)32-24(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate has a molecular weight of 438.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 134134337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).