4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid

C17H18O5 — CID 20991440

IUPAC4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C17H18O5/c18-16(19)6-3-9-21-11-7-8-13-12-4-1-2-5-14(12)17(20)22-15(13)10-11/h7-8,10H,1-6,9H2,(H,18,19)
InChIKeyWSPTUBBGYCCLBX-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.92
Rot. Bonds5

About 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid

4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid (PubChem CID 20991440) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
PubChem CID20991440
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C17H18O5/c18-16(19)6-3-9-21-11-7-8-13-12-4-1-2-5-14(12)17(20)22-15(13)10-11/h7-8,10H,1-6,9H2,(H,18,19)
InChIKeyWSPTUBBGYCCLBX-UHFFFAOYSA-N
XLogP2.92
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-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

3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
CID 42235459
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid?
The IUPAC name of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid (CID 20991440) is 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid is O=C(O)CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid?
The InChIKey is WSPTUBBGYCCLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c18-16(19)6-3-9-21-11-7-8-13-12-4-1-2-5-14(12)17(20)22-15(13)10-11/h7-8,10H,1-6,9H2,(H,18,19).
What are the key properties of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid?
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid is sourced from PubChem (CID 20991440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).