[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C18H17Cl2NO6 — CID 7864026

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)[C@]3(C)CC3(Cl)Cl)cc(=O)oc2c1
InChIInChI=1S/C18H17Cl2NO6/c1-3-25-16(24)21-11-4-5-12-10(6-14(22)27-13(12)7-11)8-26-15(23)17(2)9-18(17,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyGYLBTQXCXUIPKT-KRWDZBQOSA-N
MW414.24 g/mol
LogP3.99
Rot. Bonds5

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7864026) has the molecular formula C18H17Cl2NO6 and a molecular weight of 414.24 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7864026
Molecular FormulaC18H17Cl2NO6
Molecular Weight414.24 g/mol
Exact Mass413.04
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)[C@]3(C)CC3(Cl)Cl)cc(=O)oc2c1
InChIInChI=1S/C18H17Cl2NO6/c1-3-25-16(24)21-11-4-5-12-10(6-14(22)27-13(12)7-11)8-26-15(23)17(2)9-18(17,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyGYLBTQXCXUIPKT-KRWDZBQOSA-N
XLogP3.99
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2453151
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374694
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7864026) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CCOC(=O)Nc1ccc2c(COC(=O)[C@]3(C)CC3(Cl)Cl)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is GYLBTQXCXUIPKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17Cl2NO6/c1-3-25-16(24)21-11-4-5-12-10(6-14(22)27-13(12)7-11)8-26-15(23)17(2)9-18(17,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 414.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7864026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).