ethyl 4H-chromene-4-carboxylate

C12H12O3 — CID 91620312

IUPACethyl 4H-chromene-4-carboxylate
SMILESCCOC(=O)C1C=COc2ccccc21
InChIInChI=1S/C12H12O3/c1-2-14-12(13)10-7-8-15-11-6-4-3-5-9(10)11/h3-8,10H,2H2,1H3
InChIKeyIGENKFXCBFRRTC-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.24
Rot. Bonds2

About ethyl 4H-chromene-4-carboxylate

ethyl 4H-chromene-4-carboxylate (PubChem CID 91620312) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 4H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 4H-chromene-4-carboxylate
PubChem CID91620312
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl 4H-chromene-4-carboxylate
SMILESCCOC(=O)C1C=COc2ccccc21
InChIInChI=1S/C12H12O3/c1-2-14-12(13)10-7-8-15-11-6-4-3-5-9(10)11/h3-8,10H,2H2,1H3
InChIKeyIGENKFXCBFRRTC-UHFFFAOYSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4H-chromene-4-carboxylate 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

ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
4-ethyl-4H-chromene
CID 91024719
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 141272617
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134923745
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204005
ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 58646728
4H-chromen-4-ol;hydrochloride
CID 70045554
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442

Frequently Asked Questions

What is the IUPAC name of ethyl 4H-chromene-4-carboxylate?
The IUPAC name of ethyl 4H-chromene-4-carboxylate (CID 91620312) is ethyl 4H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 4H-chromene-4-carboxylate?
The canonical SMILES for ethyl 4H-chromene-4-carboxylate is CCOC(=O)C1C=COc2ccccc21.
What is the InChIKey of ethyl 4H-chromene-4-carboxylate?
The InChIKey is IGENKFXCBFRRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-14-12(13)10-7-8-15-11-6-4-3-5-9(10)11/h3-8,10H,2H2,1H3.
What are the key properties of ethyl 4H-chromene-4-carboxylate?
ethyl 4H-chromene-4-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-chromene-4-carboxylate is sourced from PubChem (CID 91620312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).