(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate

C22H20ClNO6 — CID 3836734

IUPAC(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCCc1cc(=O)oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)c(Cl)cc12
InChIInChI=1S/C22H20ClNO6/c1-3-15-9-20(25)29-18-11-19(17(23)10-16(15)18)30-21(26)13(2)24-22(27)28-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,27)
InChIKeyRJFDXCUONBRXBN-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.23
Rot. Bonds6

About (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate

(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 3836734) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID3836734
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Name(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCCc1cc(=O)oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)c(Cl)cc12
InChIInChI=1S/C22H20ClNO6/c1-3-15-9-20(25)29-18-11-19(17(23)10-16(15)18)30-21(26)13(2)24-22(27)28-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,27)
InChIKeyRJFDXCUONBRXBN-UHFFFAOYSA-N
XLogP4.23
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2065261
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4905568
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate (CID 3836734) is (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate is CCc1cc(=O)oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)c(Cl)cc12.
What is the InChIKey of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is RJFDXCUONBRXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-3-15-9-20(25)29-18-11-19(17(23)10-16(15)18)30-21(26)13(2)24-22(27)28-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,27).
What are the key properties of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 429.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 3836734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).