2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid

C19H22O8 — CID 102060211

IUPAC2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
SMILESCCC(Oc1ccc(OC(CC)C(=O)O)c2c1C(=O)CCCC2=O)C(=O)O
InChIInChI=1S/C19H22O8/c1-3-12(18(22)23)26-14-8-9-15(27-13(4-2)19(24)25)17-11(21)7-5-6-10(20)16(14)17/h8-9,12-13H,3-7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFULYQSOLWHTWDR-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.72
Rot. Bonds8

About 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid

2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid (PubChem CID 102060211) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
PubChem CID102060211
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
SMILESCCC(Oc1ccc(OC(CC)C(=O)O)c2c1C(=O)CCCC2=O)C(=O)O
InChIInChI=1S/C19H22O8/c1-3-12(18(22)23)26-14-8-9-15(27-13(4-2)19(24)25)17-11(21)7-5-6-10(20)16(14)17/h8-9,12-13H,3-7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFULYQSOLWHTWDR-UHFFFAOYSA-N
XLogP2.72
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid
CID 57361053
2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
CID 67624355
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
2-(2-bromophenoxy)butanoic acid
CID 18786119
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-(2-acetyloxy-4-formylphenoxy)butanoic acid
CID 118557029
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668928
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid?
The IUPAC name of 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid (CID 102060211) is 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid is CCC(Oc1ccc(OC(CC)C(=O)O)c2c1C(=O)CCCC2=O)C(=O)O.
What is the InChIKey of 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid?
The InChIKey is FULYQSOLWHTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8/c1-3-12(18(22)23)26-14-8-9-15(27-13(4-2)19(24)25)17-11(21)7-5-6-10(20)16(14)17/h8-9,12-13H,3-7H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid?
2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid has a molecular weight of 378.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid is sourced from PubChem (CID 102060211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).