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

C21H19ClO6 — CID 7558613

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)ccc1OC
InChIInChI=1S/C21H19ClO6/c1-4-26-19-8-13(5-6-17(19)25-3)21(24)27-11-14-9-20(23)28-18-7-12(2)16(22)10-15(14)18/h5-10H,4,11H2,1-3H3
InChIKeyPPGMBFGCNXRKAM-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.52
Rot. Bonds6

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate (PubChem CID 7558613) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
PubChem CID7558613
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)ccc1OC
InChIInChI=1S/C21H19ClO6/c1-4-26-19-8-13(5-6-17(19)25-3)21(24)27-11-14-9-20(23)28-18-7-12(2)16(22)10-15(14)18/h5-10H,4,11H2,1-3H3
InChIKeyPPGMBFGCNXRKAM-UHFFFAOYSA-N
XLogP4.52
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645851
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate (CID 7558613) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)ccc1OC.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
The InChIKey is PPGMBFGCNXRKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-4-26-19-8-13(5-6-17(19)25-3)21(24)27-11-14-9-20(23)28-18-7-12(2)16(22)10-15(14)18/h5-10H,4,11H2,1-3H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate has a molecular weight of 402.83 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).