3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid

C22H20O6 — CID 20985941

IUPAC3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIInChI=1S/C22H20O6/c23-21(24)14-4-3-5-15(12-14)26-10-11-27-16-8-9-18-17-6-1-2-7-19(17)22(25)28-20(18)13-16/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,23,24)
InChIKeyVCMZMTIYMCPCJA-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.83
Rot. Bonds6

About 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid

3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid (PubChem CID 20985941) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
PubChem CID20985941
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIInChI=1S/C22H20O6/c23-21(24)14-4-3-5-15(12-14)26-10-11-27-16-8-9-18-17-6-1-2-7-19(17)22(25)28-20(18)13-16/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,23,24)
InChIKeyVCMZMTIYMCPCJA-UHFFFAOYSA-N
XLogP3.83
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
CID 90357172
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
CID 90357370
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid (CID 20985941) is 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid is O=C(O)c1cccc(OCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1.
What is the InChIKey of 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid?
The InChIKey is VCMZMTIYMCPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c23-21(24)14-4-3-5-15(12-14)26-10-11-27-16-8-9-18-17-6-1-2-7-19(17)22(25)28-20(18)13-16/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,23,24).
What are the key properties of 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid?
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid is sourced from PubChem (CID 20985941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).