3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid

C27H29NO6 — CID 57247478

IUPAC3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NOCCCc2cccc(OCCCCOc3ccccc3)c2)c1
InChIInChI=1S/C27H29NO6/c29-26(22-11-7-12-23(20-22)27(30)31)28-34-18-8-10-21-9-6-15-25(19-21)33-17-5-4-16-32-24-13-2-1-3-14-24/h1-3,6-7,9,11-15,19-20H,4-5,8,10,16-18H2,(H,28,29)(H,30,31)
InChIKeyDDAVUWLPQAZVDQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.92
Rot. Bonds14

About 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid

3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid (PubChem CID 57247478) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid
PubChem CID57247478
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NOCCCc2cccc(OCCCCOc3ccccc3)c2)c1
InChIInChI=1S/C27H29NO6/c29-26(22-11-7-12-23(20-22)27(30)31)28-34-18-8-10-21-9-6-15-25(19-21)33-17-5-4-16-32-24-13-2-1-3-14-24/h1-3,6-7,9,11-15,19-20H,4-5,8,10,16-18H2,(H,28,29)(H,30,31)
InChIKeyDDAVUWLPQAZVDQ-UHFFFAOYSA-N
XLogP4.92
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic 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

4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
1-N-hydroxy-3-N-(2-phenylethoxy)benzene-1,3-dicarboxamide
CID 164625826
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
3-(2-naphthalen-2-ylethoxy)benzoic acid
CID 139922082
N'-benzoyl-3-(2-phenoxyethoxy)benzohydrazide
CID 4955128
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441
3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17133137
N-[[3-[4-(3-phenylphenoxy)butoxy]phenyl]methyl]benzamide
CID 173183634
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid?
The IUPAC name of 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid (CID 57247478) is 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid.
What is the SMILES notation for 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid?
The canonical SMILES for 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)NOCCCc2cccc(OCCCCOc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid?
The InChIKey is DDAVUWLPQAZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c29-26(22-11-7-12-23(20-22)27(30)31)28-34-18-8-10-21-9-6-15-25(19-21)33-17-5-4-16-32-24-13-2-1-3-14-24/h1-3,6-7,9,11-15,19-20H,4-5,8,10,16-18H2,(H,28,29)(H,30,31).
What are the key properties of 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid?
3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid has a molecular weight of 463.53 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid is sourced from PubChem (CID 57247478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).