(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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Related Compounds

(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311262
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate
CID 42925754
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 46825859
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508

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).