(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate

C21H19ClO7 — CID 7654387

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1OC
InChIInChI=1S/C21H19ClO7/c1-4-27-20-16(22)7-12(8-18(20)26-3)21(24)28-11-13-9-19(23)29-17-10-14(25-2)5-6-15(13)17/h5-10H,4,11H2,1-3H3
InChIKeyWFWWDBPKNMHDIT-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.22
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate

(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7654387) has the molecular formula C21H19ClO7 and a molecular weight of 418.83 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7654387
Molecular FormulaC21H19ClO7
Molecular Weight418.83 g/mol
Exact Mass418.08
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1OC
InChIInChI=1S/C21H19ClO7/c1-4-27-20-16(22)7-12(8-18(20)26-3)21(24)28-11-13-9-19(23)29-17-10-14(25-2)5-6-15(13)17/h5-10H,4,11H2,1-3H3
InChIKeyWFWWDBPKNMHDIT-UHFFFAOYSA-N
XLogP4.22
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 9459048
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
(7-methoxy-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 4027480
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7654387) is (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1OC.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is WFWWDBPKNMHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO7/c1-4-27-20-16(22)7-12(8-18(20)26-3)21(24)28-11-13-9-19(23)29-17-10-14(25-2)5-6-15(13)17/h5-10H,4,11H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 418.83 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7654387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).