3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one

C22H14Cl2O5 — CID 10320419

IUPAC3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(-c3ccc(O)cc3)c(Oc3ccc(Cl)cc3Cl)c(=O)oc2c1
InChIInChI=1S/C22H14Cl2O5/c1-27-15-7-8-16-19(11-15)29-22(26)21(20(16)12-2-5-14(25)6-3-12)28-18-9-4-13(23)10-17(18)24/h2-11,25H,1H3
InChIKeyHBXYGCRQNXABKQ-UHFFFAOYSA-N
MW429.26 g/mol
LogP6.27
Rot. Bonds4

About 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one

3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one (PubChem CID 10320419) has the molecular formula C22H14Cl2O5 and a molecular weight of 429.26 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one
PubChem CID10320419
Molecular FormulaC22H14Cl2O5
Molecular Weight429.26 g/mol
Exact Mass428.02
IUPAC Name3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(-c3ccc(O)cc3)c(Oc3ccc(Cl)cc3Cl)c(=O)oc2c1
InChIInChI=1S/C22H14Cl2O5/c1-27-15-7-8-16-19(11-15)29-22(26)21(20(16)12-2-5-14(25)6-3-12)28-18-9-4-13(23)10-17(18)24/h2-11,25H,1H3
InChIKeyHBXYGCRQNXABKQ-UHFFFAOYSA-N
XLogP6.27
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one
CID 142929066
3-(4-chlorophenyl)-6-methoxy-1-benzofuran-2-carbaldehyde
CID 154079625
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one
CID 3563283
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one?
The IUPAC name of 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one (CID 10320419) is 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one is COc1ccc2c(-c3ccc(O)cc3)c(Oc3ccc(Cl)cc3Cl)c(=O)oc2c1.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one?
The InChIKey is HBXYGCRQNXABKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2O5/c1-27-15-7-8-16-19(11-15)29-22(26)21(20(16)12-2-5-14(25)6-3-12)28-18-9-4-13(23)10-17(18)24/h2-11,25H,1H3.
What are the key properties of 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one?
3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one has a molecular weight of 429.26 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-4-(4-hydroxyphenyl)-7-methoxychromen-2-one is sourced from PubChem (CID 10320419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).