ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate

C19H15FN2O7 — CID 7846163

IUPACethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(COc3cc(F)ccc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C19H15FN2O7/c1-2-27-19(24)21-13-4-5-14-11(7-18(23)29-16(14)9-13)10-28-17-8-12(20)3-6-15(17)22(25)26/h3-9H,2,10H2,1H3,(H,21,24)
InChIKeyHTRHLVXNCMQXEF-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.99
Rot. Bonds6

About ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 7846163) has the molecular formula C19H15FN2O7 and a molecular weight of 402.33 g/mol. Its IUPAC name is ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate
PubChem CID7846163
Molecular FormulaC19H15FN2O7
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Nameethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(COc3cc(F)ccc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C19H15FN2O7/c1-2-27-19(24)21-13-4-5-14-11(7-18(23)29-16(14)9-13)10-28-17-8-12(20)3-6-15(17)22(25)26/h3-9H,2,10H2,1H3,(H,21,24)
InChIKeyHTRHLVXNCMQXEF-UHFFFAOYSA-N
XLogP3.99
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one
CID 8520562
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
CID 43046921
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[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
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate (CID 7846163) is ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(COc3cc(F)ccc3[N+](=O)[O-])cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is HTRHLVXNCMQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O7/c1-2-27-19(24)21-13-4-5-14-11(7-18(23)29-16(14)9-13)10-28-17-8-12(20)3-6-15(17)22(25)26/h3-9H,2,10H2,1H3,(H,21,24).
What are the key properties of ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 402.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 7846163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).