ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate

C20H17ClO6 — CID 19105287

IUPACethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H17ClO6/c1-4-26-19(22)18-17(11-5-7-15(24-2)16(9-11)25-3)13-10-12(21)6-8-14(13)27-20(18)23/h5-10H,4H2,1-3H3
InChIKeyANGVTRWWVCHICA-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.31
Rot. Bonds5

About ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate

ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate (PubChem CID 19105287) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
PubChem CID19105287
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Nameethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H17ClO6/c1-4-26-19(22)18-17(11-5-7-15(24-2)16(9-11)25-3)13-10-12(21)6-8-14(13)27-20(18)23/h5-10H,4H2,1-3H3
InChIKeyANGVTRWWVCHICA-UHFFFAOYSA-N
XLogP4.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate (CID 19105287) is ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
The InChIKey is ANGVTRWWVCHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c1-4-26-19(22)18-17(11-5-7-15(24-2)16(9-11)25-3)13-10-12(21)6-8-14(13)27-20(18)23/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate has a molecular weight of 388.80 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19105287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).