4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid

C19H18O8 — CID 131751495

IUPAC4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
SMILESCc1cc(OC(=O)CCC(=O)O)c2ccccc2c1OC(=O)CCC(=O)O
InChIInChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyPNRCOYPXSMNURF-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.69
Rot. Bonds8

About 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid

4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid (PubChem CID 131751495) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
PubChem CID131751495
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
SMILESCc1cc(OC(=O)CCC(=O)O)c2ccccc2c1OC(=O)CCC(=O)O
InChIInChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyPNRCOYPXSMNURF-UHFFFAOYSA-N
XLogP2.69
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid (CID 131751495) is 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid is Cc1cc(OC(=O)CCC(=O)O)c2ccccc2c1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid?
The InChIKey is PNRCOYPXSMNURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid?
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid has a molecular weight of 374.35 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 131751495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).