methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate

C29H28N2O5 — CID 169269377

IUPACmethyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
SMILESCNC(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3cccc(C(=O)OC)c3)oc12
InChIInChI=1S/C29H28N2O5/c1-16-13-22(18(3)31-24-12-7-6-11-21(24)28(33)30-4)27-23(14-16)25(32)17(2)26(36-27)19-9-8-10-20(15-19)29(34)35-5/h6-15,18,31H,1-5H3,(H,30,33)/t18-/m1/s1
InChIKeyXWJYWDUEWOGNBV-GOSISDBHSA-N
MW484.55 g/mol
LogP5.40
Rot. Bonds6

About methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate

methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate (PubChem CID 169269377) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
PubChem CID169269377
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namemethyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
SMILESCNC(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3cccc(C(=O)OC)c3)oc12
InChIInChI=1S/C29H28N2O5/c1-16-13-22(18(3)31-24-12-7-6-11-21(24)28(33)30-4)27-23(14-16)25(32)17(2)26(36-27)19-9-8-10-20(15-19)29(34)35-5/h6-15,18,31H,1-5H3,(H,30,33)/t18-/m1/s1
InChIKeyXWJYWDUEWOGNBV-GOSISDBHSA-N
XLogP5.40
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate with MolForge

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Related Compounds

2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
CID 169270094
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
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
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
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
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate?
The IUPAC name of methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate (CID 169269377) is methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate?
The canonical SMILES for methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate is CNC(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3cccc(C(=O)OC)c3)oc12.
What is the InChIKey of methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate?
The InChIKey is XWJYWDUEWOGNBV-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-16-13-22(18(3)31-24-12-7-6-11-21(24)28(33)30-4)27-23(14-16)25(32)17(2)26(36-27)19-9-8-10-20(15-19)29(34)35-5/h6-15,18,31H,1-5H3,(H,30,33)/t18-/m1/s1.
What are the key properties of methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate?
methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate is sourced from PubChem (CID 169269377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).