[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate

C24H25NO6 — CID 123909222

IUPAC[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
SMILESCOc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)CN
InChIInChI=1S/C24H25NO6/c1-24(2)12-11-17-19(28-3)10-7-16(23(17)31-24)18(26)8-5-15-6-9-20(29-4)21(13-15)30-22(27)14-25/h5-13H,14,25H2,1-4H3
InChIKeyYLLCLHLXGYQDDE-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.65
Rot. Bonds7

About [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate (PubChem CID 123909222) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
PubChem CID123909222
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
SMILESCOc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)CN
InChIInChI=1S/C24H25NO6/c1-24(2)12-11-17-19(28-3)10-7-16(23(17)31-24)18(26)8-5-15-6-9-20(29-4)21(13-15)30-22(27)14-25/h5-13H,14,25H2,1-4H3
InChIKeyYLLCLHLXGYQDDE-UHFFFAOYSA-N
XLogP3.65
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670531
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 123518143
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
CID 90670529
(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670532
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
The IUPAC name of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate (CID 123909222) is [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate.
What is the SMILES notation for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
The canonical SMILES for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate is COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)CN.
What is the InChIKey of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
The InChIKey is YLLCLHLXGYQDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-24(2)12-11-17-19(28-3)10-7-16(23(17)31-24)18(26)8-5-15-6-9-20(29-4)21(13-15)30-22(27)14-25/h5-13H,14,25H2,1-4H3.
What are the key properties of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate has a molecular weight of 423.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate is sourced from PubChem (CID 123909222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).