ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate

C15H16ClNO4 — CID 152691120

IUPACethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(C)c(CCCl)c(=O)oc2c1
InChIInChI=1S/C15H16ClNO4/c1-3-20-15(19)17-10-4-5-11-9(2)12(6-7-16)14(18)21-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyZPOWDNBVUVAZBI-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.45
Rot. Bonds4

About ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate

ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate (PubChem CID 152691120) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
PubChem CID152691120
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Nameethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(C)c(CCCl)c(=O)oc2c1
InChIInChI=1S/C15H16ClNO4/c1-3-20-15(19)17-10-4-5-11-9(2)12(6-7-16)14(18)21-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyZPOWDNBVUVAZBI-UHFFFAOYSA-N
XLogP3.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
CID 16720102
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
CID 6237174
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one
CID 170712521
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 6226439
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate (CID 152691120) is ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(C)c(CCCl)c(=O)oc2c1.
What is the InChIKey of ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?
The InChIKey is ZPOWDNBVUVAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-3-20-15(19)17-10-4-5-11-9(2)12(6-7-16)14(18)21-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,17,19).
What are the key properties of ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?
ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate has a molecular weight of 309.75 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 152691120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).