(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate

C16H17ClN2O5 — CID 39967300

IUPAC(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
SMILESCCc1cc2oc(=O)cc(COC(=O)CCNC(N)=O)c2cc1Cl
InChIInChI=1S/C16H17ClN2O5/c1-2-9-5-13-11(7-12(9)17)10(6-15(21)24-13)8-23-14(20)3-4-19-16(18)22/h5-7H,2-4,8H2,1H3,(H3,18,19,22)
InChIKeyBDJFTMXQZIIGBF-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.11
Rot. Bonds6

About (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate

(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate (PubChem CID 39967300) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
PubChem CID39967300
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
SMILESCCc1cc2oc(=O)cc(COC(=O)CCNC(N)=O)c2cc1Cl
InChIInChI=1S/C16H17ClN2O5/c1-2-9-5-13-11(7-12(9)17)10(6-15(21)24-13)8-23-14(20)3-4-19-16(18)22/h5-7H,2-4,8H2,1H3,(H3,18,19,22)
InChIKeyBDJFTMXQZIIGBF-UHFFFAOYSA-N
XLogP2.11
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate?
The IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate (CID 39967300) is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate.
What is the SMILES notation for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate?
The canonical SMILES for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate is CCc1cc2oc(=O)cc(COC(=O)CCNC(N)=O)c2cc1Cl.
What is the InChIKey of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate?
The InChIKey is BDJFTMXQZIIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-2-9-5-13-11(7-12(9)17)10(6-15(21)24-13)8-23-14(20)3-4-19-16(18)22/h5-7H,2-4,8H2,1H3,(H3,18,19,22).
What are the key properties of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate?
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate has a molecular weight of 352.77 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate is sourced from PubChem (CID 39967300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).