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

C19H16O5 — CID 731731

IUPACethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C19H16O5/c1-2-22-18(20)16-10-14-8-9-15(11-17(14)24-19(16)21)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyWQSSRBWZKQNHOE-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.55
Rot. Bonds5

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

ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate (PubChem CID 731731) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate
PubChem CID731731
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Nameethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C19H16O5/c1-2-22-18(20)16-10-14-8-9-15(11-17(14)24-19(16)21)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyWQSSRBWZKQNHOE-UHFFFAOYSA-N
XLogP3.55
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.55
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

Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
5,7-Dimethoxycoumarin
CID 2775
Auraptene
CID 1550607
Methylumbelliferone
CID 10748
Efloxate
CID 8395
Glycycoumarin
CID 5317756
5,7,4'-Trimethoxyflavone
CID 79730
Columbianadin
CID 6436246
Visnadine
CID 442151
4-Methyl-7-(2-propyn-1-yloxy)-2H-1-benzopyran-2-one
CID 68872
4-Methylumbelliferyl acetate
CID 366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate?
The IUPAC name of ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate (CID 731731) is ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate is CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O.
What is the InChIKey of ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate?
The InChIKey is WQSSRBWZKQNHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-22-18(20)16-10-14-8-9-15(11-17(14)24-19(16)21)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate?
ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate is sourced from PubChem (CID 731731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).