3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid

C25H22O5 — CID 11718321

IUPAC3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cc3c(cc2OCCc2ccccc2)CCC3=O)c1
InChIInChI=1S/C25H22O5/c26-22-10-9-19-14-23(29-12-11-17-5-2-1-3-6-17)24(15-21(19)22)30-16-18-7-4-8-20(13-18)25(27)28/h1-8,13-15H,9-12,16H2,(H,27,28)
InChIKeyXPMIGJLZXHOWQZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.71
Rot. Bonds8

About 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid

3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid (PubChem CID 11718321) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid
PubChem CID11718321
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cc3c(cc2OCCc2ccccc2)CCC3=O)c1
InChIInChI=1S/C25H22O5/c26-22-10-9-19-14-23(29-12-11-17-5-2-1-3-6-17)24(15-21(19)22)30-16-18-7-4-8-20(13-18)25(27)28/h1-8,13-15H,9-12,16H2,(H,27,28)
InChIKeyXPMIGJLZXHOWQZ-UHFFFAOYSA-N
XLogP4.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 165350338
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
3-hydroxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676204
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
CID 19841246
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid (CID 11718321) is 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid is O=C(O)c1cccc(COc2cc3c(cc2OCCc2ccccc2)CCC3=O)c1.
What is the InChIKey of 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid?
The InChIKey is XPMIGJLZXHOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c26-22-10-9-19-14-23(29-12-11-17-5-2-1-3-6-17)24(15-21(19)22)30-16-18-7-4-8-20(13-18)25(27)28/h1-8,13-15H,9-12,16H2,(H,27,28).
What are the key properties of 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid?
3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-6-(2-phenylethoxy)-1,2-dihydroinden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11718321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).