ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate

C17H17ClN2O3 — CID 162357623

IUPACethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
SMILESCCOC(=O)c1c(Oc2cccc(Cl)c2)nnc2c1CCCC2
InChIInChI=1S/C17H17ClN2O3/c1-2-22-17(21)15-13-8-3-4-9-14(13)19-20-16(15)23-12-7-5-6-11(18)10-12/h5-7,10H,2-4,8-9H2,1H3
InChIKeyFTNCHRMRFSKFMY-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.98
Rot. Bonds4

About ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate

ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate (PubChem CID 162357623) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
PubChem CID162357623
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Nameethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
SMILESCCOC(=O)c1c(Oc2cccc(Cl)c2)nnc2c1CCCC2
InChIInChI=1S/C17H17ClN2O3/c1-2-22-17(21)15-13-8-3-4-9-14(13)19-20-16(15)23-12-7-5-6-11(18)10-12/h5-7,10H,2-4,8-9H2,1H3
InChIKeyFTNCHRMRFSKFMY-UHFFFAOYSA-N
XLogP3.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
ethyl 5-(3-chlorophenoxy)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 71228253
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098668
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 2-(3-chlorophenoxy)-1,3-thiazole-5-carboxylate
CID 59823678
ethyl 4-chloro-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 167560539
3-(3-chlorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924866
3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357803
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate (CID 162357623) is ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate is CCOC(=O)c1c(Oc2cccc(Cl)c2)nnc2c1CCCC2.
What is the InChIKey of ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate?
The InChIKey is FTNCHRMRFSKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-22-17(21)15-13-8-3-4-9-14(13)19-20-16(15)23-12-7-5-6-11(18)10-12/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate?
ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate is sourced from PubChem (CID 162357623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).