4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one

C18H15ClO3 — CID 7815926

IUPAC4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(COc3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H15ClO3/c1-2-12-7-8-14-13(10-18(20)22-17(14)9-12)11-21-16-6-4-3-5-15(16)19/h3-10H,2,11H2,1H3
InChIKeyNDDJGCUANFJZSZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.59
Rot. Bonds4

About 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one

4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one (PubChem CID 7815926) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
PubChem CID7815926
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(COc3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H15ClO3/c1-2-12-7-8-14-13(10-18(20)22-17(14)9-12)11-21-16-6-4-3-5-15(16)19/h3-10H,2,11H2,1H3
InChIKeyNDDJGCUANFJZSZ-UHFFFAOYSA-N
XLogP4.59
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757377
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
CID 8512465
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one (CID 7815926) is 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one is CCc1ccc2c(COc3ccccc3Cl)cc(=O)oc2c1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one?
The InChIKey is NDDJGCUANFJZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-2-12-7-8-14-13(10-18(20)22-17(14)9-12)11-21-16-6-4-3-5-15(16)19/h3-10H,2,11H2,1H3.
What are the key properties of 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one?
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one has a molecular weight of 314.77 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 7815926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).