ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate

C19H15ClO5 — CID 46838320

IUPACethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)c(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C19H15ClO5/c1-2-23-18(21)14-8-13-9-15(20)17(10-16(13)25-19(14)22)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyHYNCFCZERIBZKR-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.20
Rot. Bonds5

About ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate

ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate (PubChem CID 46838320) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
PubChem CID46838320
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Nameethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)c(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C19H15ClO5/c1-2-23-18(21)14-8-13-9-15(20)17(10-16(13)25-19(14)22)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyHYNCFCZERIBZKR-UHFFFAOYSA-N
XLogP4.20
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
CID 132538049
5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid
CID 121297954
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
CID 102543476
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate (CID 46838320) is ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate is CCOC(=O)c1cc2cc(Cl)c(OCc3ccccc3)cc2oc1=O.
What is the InChIKey of ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate?
The InChIKey is HYNCFCZERIBZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-2-23-18(21)14-8-13-9-15(20)17(10-16(13)25-19(14)22)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate?
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate has a molecular weight of 358.78 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate is sourced from PubChem (CID 46838320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).