ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate

C13H15ClO3 — CID 170902591

IUPACethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1COc2c(C)cc(Cl)cc2C1
InChIInChI=1S/C13H15ClO3/c1-3-16-13(15)10-5-9-6-11(14)4-8(2)12(9)17-7-10/h4,6,10H,3,5,7H2,1-2H3
InChIKeyZTDRRPVDLAJCEW-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.76
Rot. Bonds2

About ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate

ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 170902591) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID170902591
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1COc2c(C)cc(Cl)cc2C1
InChIInChI=1S/C13H15ClO3/c1-3-16-13(15)10-5-9-6-11(14)4-8(2)12(9)17-7-10/h4,6,10H,3,5,7H2,1-2H3
InChIKeyZTDRRPVDLAJCEW-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334082
6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 103947047
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170903881
1-(6-chloro-8-methyl-3,4-dihydro-2H-chromen-3-yl)-N,N-dimethylethenamine
CID 157437052
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
6-chloro-8-fluoro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 103351509
ethyl 4-amino-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 13318377
ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46648488
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate (CID 170902591) is ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)C1COc2c(C)cc(Cl)cc2C1.
What is the InChIKey of ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is ZTDRRPVDLAJCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-16-13(15)10-5-9-6-11(14)4-8(2)12(9)17-7-10/h4,6,10H,3,5,7H2,1-2H3.
What are the key properties of ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 254.71 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 170902591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).