3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid

C29H31NO5 — CID 23016929

IUPAC3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid
SMILESCc1cc(C)cc(C2(NC(=O)c3cc(Oc4ccccc4)ccc3CCC(=O)O)CCOCC2)c1
InChIInChI=1S/C29H31NO5/c1-20-16-21(2)18-23(17-20)29(12-14-34-15-13-29)30-28(33)26-19-25(35-24-6-4-3-5-7-24)10-8-22(26)9-11-27(31)32/h3-8,10,16-19H,9,11-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyQRSGHEBBKFTPGF-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.55
Rot. Bonds8

About 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid

3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid (PubChem CID 23016929) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid
PubChem CID23016929
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid
SMILESCc1cc(C)cc(C2(NC(=O)c3cc(Oc4ccccc4)ccc3CCC(=O)O)CCOCC2)c1
InChIInChI=1S/C29H31NO5/c1-20-16-21(2)18-23(17-20)29(12-14-34-15-13-29)30-28(33)26-19-25(35-24-6-4-3-5-7-24)10-8-22(26)9-11-27(31)32/h3-8,10,16-19H,9,11-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyQRSGHEBBKFTPGF-UHFFFAOYSA-N
XLogP5.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid (CID 23016929) is 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid is Cc1cc(C)cc(C2(NC(=O)c3cc(Oc4ccccc4)ccc3CCC(=O)O)CCOCC2)c1.
What is the InChIKey of 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid?
The InChIKey is QRSGHEBBKFTPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-20-16-21(2)18-23(17-20)29(12-14-34-15-13-29)30-28(33)26-19-25(35-24-6-4-3-5-7-24)10-8-22(26)9-11-27(31)32/h3-8,10,16-19H,9,11-15H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid?
3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid is sourced from PubChem (CID 23016929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).