ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate

C25H23NO4 — CID 52513265

IUPACethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate
SMILESCCOC(=O)[C@@H](NCc1cc(=O)oc2cc(C)ccc12)c1cccc2ccccc12
InChIInChI=1S/C25H23NO4/c1-3-29-25(28)24(21-10-6-8-17-7-4-5-9-19(17)21)26-15-18-14-23(27)30-22-13-16(2)11-12-20(18)22/h4-14,24,26H,3,15H2,1-2H3/t24-/m0/s1
InChIKeyRGWXYZOWEBPVLT-DEOSSOPVSA-N
MW401.46 g/mol
LogP4.65
Rot. Bonds6

About ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate

ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate (PubChem CID 52513265) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate
PubChem CID52513265
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate
SMILESCCOC(=O)[C@@H](NCc1cc(=O)oc2cc(C)ccc12)c1cccc2ccccc12
InChIInChI=1S/C25H23NO4/c1-3-29-25(28)24(21-10-6-8-17-7-4-5-9-19(17)21)26-15-18-14-23(27)30-22-13-16(2)11-12-20(18)22/h4-14,24,26H,3,15H2,1-2H3/t24-/m0/s1
InChIKeyRGWXYZOWEBPVLT-DEOSSOPVSA-N
XLogP4.65
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 18086114
N-(2-ethoxyphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 41180282
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate
CID 11623988
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
CID 94454335
4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate?
The IUPAC name of ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate (CID 52513265) is ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate.
What is the SMILES notation for ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate?
The canonical SMILES for ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate is CCOC(=O)[C@@H](NCc1cc(=O)oc2cc(C)ccc12)c1cccc2ccccc12.
What is the InChIKey of ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate?
The InChIKey is RGWXYZOWEBPVLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23NO4/c1-3-29-25(28)24(21-10-6-8-17-7-4-5-9-19(17)21)26-15-18-14-23(27)30-22-13-16(2)11-12-20(18)22/h4-14,24,26H,3,15H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate?
ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate has a molecular weight of 401.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate is sourced from PubChem (CID 52513265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).