8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid

C21H19NO5 — CID 18073739

IUPAC8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)c3cc4c(cc3n2)OCCCO4)cc1
InChIInChI=1S/C21H19NO5/c1-2-25-14-6-4-13(5-7-14)17-10-16(21(23)24)15-11-19-20(12-18(15)22-17)27-9-3-8-26-19/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,24)
InChIKeyOEHAPPTULNGPOI-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.16
Rot. Bonds4

About 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid

8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid (PubChem CID 18073739) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
PubChem CID18073739
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)c3cc4c(cc3n2)OCCCO4)cc1
InChIInChI=1S/C21H19NO5/c1-2-25-14-6-4-13(5-7-14)17-10-16(21(23)24)15-11-19-20(12-18(15)22-17)27-9-3-8-26-19/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,24)
InChIKeyOEHAPPTULNGPOI-UHFFFAOYSA-N
XLogP4.16
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid with MolForge

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Related Compounds

8-(4-methoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073731
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
7-[4-(difluoromethoxy)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073475
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073747
6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinoline;hydrochloride
CID 42997566
7-(3,4-difluorophenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073489
2-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenoxy]acetic acid;hydrochloride
CID 47006423
7-(3-chlorophenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073477
2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
CID 18073417
7-pyridin-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 17486419
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
The IUPAC name of 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid (CID 18073739) is 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid.
What is the SMILES notation for 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
The canonical SMILES for 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid is CCOc1ccc(-c2cc(C(=O)O)c3cc4c(cc3n2)OCCCO4)cc1.
What is the InChIKey of 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
The InChIKey is OEHAPPTULNGPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-25-14-6-4-13(5-7-14)17-10-16(21(23)24)15-11-19-20(12-18(15)22-17)27-9-3-8-26-19/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,24).
What are the key properties of 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid is sourced from PubChem (CID 18073739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).