ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate

C12H13ClO4 — CID 53393319

IUPACethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(O)c(Cl)cc21
InChIInChI=1S/C12H13ClO4/c1-2-16-12(15)7-3-4-17-11-6-10(14)9(13)5-8(7)11/h5-7,14H,2-4H2,1H3
InChIKeyRXVPHMIRHIHSOQ-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.47
Rot. Bonds2

About ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 53393319) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID53393319
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Nameethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(O)c(Cl)cc21
InChIInChI=1S/C12H13ClO4/c1-2-16-12(15)7-3-4-17-11-6-10(14)9(13)5-8(7)11/h5-7,14H,2-4H2,1H3
InChIKeyRXVPHMIRHIHSOQ-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-sulfamoyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 65379594
ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080501
ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080726
ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080719
ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080421
methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 102164054
ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080842
ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287330
ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288949
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 70121974
ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080870

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate (CID 53393319) is ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(O)c(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is RXVPHMIRHIHSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-16-12(15)7-3-4-17-11-6-10(14)9(13)5-8(7)11/h5-7,14H,2-4H2,1H3.
What are the key properties of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 256.68 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 53393319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).