4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid

C35H45NO8 — CID 68501015

IUPAC4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
SMILESCOCCCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C
InChIInChI=1S/C35H45NO8/c1-26-10-11-27(22-33(26)43-21-6-18-39-2)24-44-34-23-36(35(37)38)17-16-31(34)28-12-14-30(15-13-28)42-20-7-19-41-25-29-8-4-5-9-32(29)40-3/h4-5,8-15,22,31,34H,6-7,16-21,23-25H2,1-3H3,(H,37,38)
InChIKeyVOTPSSPMVICRHT-UHFFFAOYSA-N
MW607.74 g/mol
LogP6.46
Rot. Bonds17

About 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68501015) has the molecular formula C35H45NO8 and a molecular weight of 607.74 g/mol. Its IUPAC name is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
PubChem CID68501015
Molecular FormulaC35H45NO8
Molecular Weight607.74 g/mol
Exact Mass607.31
IUPAC Name4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
SMILESCOCCCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C
InChIInChI=1S/C35H45NO8/c1-26-10-11-27(22-33(26)43-21-6-18-39-2)24-44-34-23-36(35(37)38)17-16-31(34)28-12-14-30(15-13-28)42-20-7-19-41-25-29-8-4-5-9-32(29)40-3/h4-5,8-15,22,31,34H,6-7,16-21,23-25H2,1-3H3,(H,37,38)
InChIKeyVOTPSSPMVICRHT-UHFFFAOYSA-N
XLogP6.46
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 56.46
H-Bond Donors ≤ 51
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 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid (CID 68501015) is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid is COCCCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C.
What is the InChIKey of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is VOTPSSPMVICRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO8/c1-26-10-11-27(22-33(26)43-21-6-18-39-2)24-44-34-23-36(35(37)38)17-16-31(34)28-12-14-30(15-13-28)42-20-7-19-41-25-29-8-4-5-9-32(29)40-3/h4-5,8-15,22,31,34H,6-7,16-21,23-25H2,1-3H3,(H,37,38).
What are the key properties of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid?
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 607.74 g/mol, XLogP of 6.46, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68501015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).