tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate

C30H31NO4 — CID 169270172

IUPACtert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H31NO4/c1-18-16-23(20(3)31-25-15-11-10-14-22(25)29(33)35-30(4,5)6)28-24(17-18)26(32)19(2)27(34-28)21-12-8-7-9-13-21/h7-17,20,31H,1-6H3
InChIKeyXYFCAIKGCWMXBZ-UHFFFAOYSA-N
MW469.58 g/mol
LogP7.21
Rot. Bonds5

About tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate

tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate (PubChem CID 169270172) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
PubChem CID169270172
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nametert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H31NO4/c1-18-16-23(20(3)31-25-15-11-10-14-22(25)29(33)35-30(4,5)6)28-24(17-18)26(32)19(2)27(34-28)21-12-8-7-9-13-21/h7-17,20,31H,1-6H3
InChIKeyXYFCAIKGCWMXBZ-UHFFFAOYSA-N
XLogP7.21
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate
CID 169268694
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
CID 169269377
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
CID 169270094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate (CID 169270172) is tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate?
The InChIKey is XYFCAIKGCWMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-18-16-23(20(3)31-25-15-11-10-14-22(25)29(33)35-30(4,5)6)28-24(17-18)26(32)19(2)27(34-28)21-12-8-7-9-13-21/h7-17,20,31H,1-6H3.
What are the key properties of tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate?
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate has a molecular weight of 469.58 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate is sourced from PubChem (CID 169270172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).