3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid

C30H31NO5 — CID 69167721

IUPAC3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid
SMILESCCCCOc1ccc(C)cc1C(Oc1ccc(C(CC(=O)O)c2ncco2)cc1)c1ccccc1
InChIInChI=1S/C30H31NO5/c1-3-4-17-34-27-15-10-21(2)19-26(27)29(23-8-6-5-7-9-23)36-24-13-11-22(12-14-24)25(20-28(32)33)30-31-16-18-35-30/h5-16,18-19,25,29H,3-4,17,20H2,1-2H3,(H,32,33)
InChIKeyKRFSRKPDGGXDPQ-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.94
Rot. Bonds12

About 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid

3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid (PubChem CID 69167721) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid
PubChem CID69167721
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid
SMILESCCCCOc1ccc(C)cc1C(Oc1ccc(C(CC(=O)O)c2ncco2)cc1)c1ccccc1
InChIInChI=1S/C30H31NO5/c1-3-4-17-34-27-15-10-21(2)19-26(27)29(23-8-6-5-7-9-23)36-24-13-11-22(12-14-24)25(20-28(32)33)30-31-16-18-35-30/h5-16,18-19,25,29H,3-4,17,20H2,1-2H3,(H,32,33)
InChIKeyKRFSRKPDGGXDPQ-UHFFFAOYSA-N
XLogP6.94
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic 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-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate
CID 159391916
3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoic acid
CID 68685627
3-[3-fluoro-5-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-oxazol-2-yl)propanoic acid
CID 121225086
(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
CID 15604429
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
CID 135232097
ethyl 2-(1,3-oxazol-2-yl)-5-phenylhexanoate
CID 69006801
1-(2-butoxy-5-methylphenyl)-N-ethylethanamine
CID 43505150
(1R)-1-[5-methyl-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63366399
3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
N-[1-[2-(2-butoxyethoxy)-5-methylphenyl]ethyl]propan-1-amine
CID 61483064

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
The IUPAC name of 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid (CID 69167721) is 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
The canonical SMILES for 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid is CCCCOc1ccc(C)cc1C(Oc1ccc(C(CC(=O)O)c2ncco2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
The InChIKey is KRFSRKPDGGXDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-3-4-17-34-27-15-10-21(2)19-26(27)29(23-8-6-5-7-9-23)36-24-13-11-22(12-14-24)25(20-28(32)33)30-31-16-18-35-30/h5-16,18-19,25,29H,3-4,17,20H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid is sourced from PubChem (CID 69167721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).