benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid

C21H21NO7 — CID 143086252

IUPACbenzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
SMILESCOc1ccc2c(CCC(=O)O)cc(=O)oc2c1.NC(=O)OCc1ccccc1
InChIInChI=1S/C13H12O5.C8H9NO2/c1-17-9-3-4-10-8(2-5-12(14)15)6-13(16)18-11(10)7-9;9-8(10)11-6-7-4-2-1-3-5-7/h3-4,6-7H,2,5H2,1H3,(H,14,15);1-5H,6H2,(H2,9,10)
InChIKeyURQIBNRFYDMMHX-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.10
Rot. Bonds6

About benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid

benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid (PubChem CID 143086252) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid.

Molecular Properties

Compound Namebenzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
PubChem CID143086252
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namebenzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
SMILESCOc1ccc2c(CCC(=O)O)cc(=O)oc2c1.NC(=O)OCc1ccccc1
InChIInChI=1S/C13H12O5.C8H9NO2/c1-17-9-3-4-10-8(2-5-12(14)15)6-13(16)18-11(10)7-9;9-8(10)11-6-7-4-2-1-3-5-7/h3-4,6-7H,2,5H2,1H3,(H,14,15);1-5H,6H2,(H2,9,10)
InChIKeyURQIBNRFYDMMHX-UHFFFAOYSA-N
XLogP3.10
TPSA129.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
The IUPAC name of benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid (CID 143086252) is benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid.
What is the SMILES notation for benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
The canonical SMILES for benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid is COc1ccc2c(CCC(=O)O)cc(=O)oc2c1.NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
The InChIKey is URQIBNRFYDMMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5.C8H9NO2/c1-17-9-3-4-10-8(2-5-12(14)15)6-13(16)18-11(10)7-9;9-8(10)11-6-7-4-2-1-3-5-7/h3-4,6-7H,2,5H2,1H3,(H,14,15);1-5H,6H2,(H2,9,10).
What are the key properties of benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid has a molecular weight of 399.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid is sourced from PubChem (CID 143086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).