methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate

C21H21NO7 — CID 11133103

IUPACmethyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2oc(=O)c3cc(OC)c(OC)cc3c2c1)NC(C)=O
InChIInChI=1S/C21H21NO7/c1-11(23)22-16(21(25)28-4)8-12-5-6-17-14(7-12)13-9-18(26-2)19(27-3)10-15(13)20(24)29-17/h5-7,9-10,16H,8H2,1-4H3,(H,22,23)
InChIKeyBSVYQBUTJDBHFZ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate

methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate (PubChem CID 11133103) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate
PubChem CID11133103
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namemethyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2oc(=O)c3cc(OC)c(OC)cc3c2c1)NC(C)=O
InChIInChI=1S/C21H21NO7/c1-11(23)22-16(21(25)28-4)8-12-5-6-17-14(7-12)13-9-18(26-2)19(27-3)10-15(13)20(24)29-17/h5-7,9-10,16H,8H2,1-4H3,(H,22,23)
InChIKeyBSVYQBUTJDBHFZ-UHFFFAOYSA-N
XLogP2.18
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23378462
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate (CID 11133103) is methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate is COC(=O)C(Cc1ccc2oc(=O)c3cc(OC)c(OC)cc3c2c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate?
The InChIKey is BSVYQBUTJDBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-11(23)22-16(21(25)28-4)8-12-5-6-17-14(7-12)13-9-18(26-2)19(27-3)10-15(13)20(24)29-17/h5-7,9-10,16H,8H2,1-4H3,(H,22,23).
What are the key properties of methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate?
methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate has a molecular weight of 399.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate is sourced from PubChem (CID 11133103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).