(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate

C21H19ClO7 — CID 7681334

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCCc1cc2c(COC(=O)c3cc(Cl)c(OC)c(OC)c3)cc(=O)oc2cc1O
InChIInChI=1S/C21H19ClO7/c1-4-11-5-14-13(8-19(24)29-17(14)9-16(11)23)10-28-21(25)12-6-15(22)20(27-3)18(7-12)26-2/h5-9,23H,4,10H2,1-3H3
InChIKeyJCBDPILFJDNMHI-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.09
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681334) has the molecular formula C21H19ClO7 and a molecular weight of 418.83 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681334
Molecular FormulaC21H19ClO7
Molecular Weight418.83 g/mol
Exact Mass418.08
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCCc1cc2c(COC(=O)c3cc(Cl)c(OC)c(OC)c3)cc(=O)oc2cc1O
InChIInChI=1S/C21H19ClO7/c1-4-11-5-14-13(8-19(24)29-17(14)9-16(11)23)10-28-21(25)12-6-15(22)20(27-3)18(7-12)26-2/h5-9,23H,4,10H2,1-3H3
InChIKeyJCBDPILFJDNMHI-UHFFFAOYSA-N
XLogP4.09
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645851
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate (CID 7681334) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate is CCc1cc2c(COC(=O)c3cc(Cl)c(OC)c(OC)c3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is JCBDPILFJDNMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO7/c1-4-11-5-14-13(8-19(24)29-17(14)9-16(11)23)10-28-21(25)12-6-15(22)20(27-3)18(7-12)26-2/h5-9,23H,4,10H2,1-3H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 418.83 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).