3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C38H39NO10 — CID 22126588

IUPAC3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)c1ccc(COC2CN(C(=O)O)CC(OCc3ccc(C(=O)O)cc3)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C38H39NO10/c40-36(41)30-11-7-27(8-12-30)24-48-33-21-39(38(44)45)22-34(49-25-28-9-13-31(14-10-28)37(42)43)35(33)29-15-17-32(18-16-29)47-20-4-19-46-23-26-5-2-1-3-6-26/h1-3,5-18,33-35H,4,19-25H2,(H,40,41)(H,42,43)(H,44,45)
InChIKeyOKPFLDDTYCGVHS-UHFFFAOYSA-N
MW669.73 g/mol
LogP6.32
Rot. Bonds16

About 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22126588) has the molecular formula C38H39NO10 and a molecular weight of 669.73 g/mol. Its IUPAC name is 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
PubChem CID22126588
Molecular FormulaC38H39NO10
Molecular Weight669.73 g/mol
Exact Mass669.26
IUPAC Name3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)c1ccc(COC2CN(C(=O)O)CC(OCc3ccc(C(=O)O)cc3)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C38H39NO10/c40-36(41)30-11-7-27(8-12-30)24-48-33-21-39(38(44)45)22-34(49-25-28-9-13-31(14-10-28)37(42)43)35(33)29-15-17-32(18-16-29)47-20-4-19-46-23-26-5-2-1-3-6-26/h1-3,5-18,33-35H,4,19-25H2,(H,40,41)(H,42,43)(H,44,45)
InChIKeyOKPFLDDTYCGVHS-UHFFFAOYSA-N
XLogP6.32
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 22126588) is 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is O=C(O)c1ccc(COC2CN(C(=O)O)CC(OCc3ccc(C(=O)O)cc3)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1.
What is the InChIKey of 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is OKPFLDDTYCGVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO10/c40-36(41)30-11-7-27(8-12-30)24-48-33-21-39(38(44)45)22-34(49-25-28-9-13-31(14-10-28)37(42)43)35(33)29-15-17-32(18-16-29)47-20-4-19-46-23-26-5-2-1-3-6-26/h1-3,5-18,33-35H,4,19-25H2,(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 669.73 g/mol, XLogP of 6.32, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-carboxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22126588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).