4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one

C19H15ClO5 — CID 4998771

IUPAC4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3ccc(Cl)cc3C(C)=O)cc(=O)oc2c1
InChIInChI=1S/C19H15ClO5/c1-11(21)16-8-13(20)3-6-17(16)24-10-12-7-19(22)25-18-9-14(23-2)4-5-15(12)18/h3-9H,10H2,1-2H3
InChIKeySIYURFATPMWWTF-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.24
Rot. Bonds5

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

4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one (PubChem CID 4998771) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
PubChem CID4998771
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3ccc(Cl)cc3C(C)=O)cc(=O)oc2c1
InChIInChI=1S/C19H15ClO5/c1-11(21)16-8-13(20)3-6-17(16)24-10-12-7-19(22)25-18-9-14(23-2)4-5-15(12)18/h3-9H,10H2,1-2H3
InChIKeySIYURFATPMWWTF-UHFFFAOYSA-N
XLogP4.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3491002
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
1-[2-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]ethanone
CID 78906437

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one (CID 4998771) is 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one is COc1ccc2c(COc3ccc(Cl)cc3C(C)=O)cc(=O)oc2c1.
What is the InChIKey of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one?
The InChIKey is SIYURFATPMWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-11(21)16-8-13(20)3-6-17(16)24-10-12-7-19(22)25-18-9-14(23-2)4-5-15(12)18/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one?
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one has a molecular weight of 358.78 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 4998771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).