1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate

C32H36NO6- — CID 18770215

IUPAC1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OCCCCN2CCCCC2C(=O)[O-])cc1
InChIInChI=1S/C32H37NO6/c1-32(23-9-11-24(34)12-10-23)21-39-29-20-25(35)13-16-27(29)30(32)22-7-14-26(15-8-22)38-19-5-4-18-33-17-3-2-6-28(33)31(36)37/h7-16,20,28,30,34-35H,2-6,17-19,21H2,1H3,(H,36,37)/p-1
InChIKeyGFQNEGMKCGZQPZ-UHFFFAOYSA-M
MW530.64 g/mol
LogP4.34
Rot. Bonds9

About 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate

1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate (PubChem CID 18770215) has the molecular formula C32H36NO6- and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate
PubChem CID18770215
Molecular FormulaC32H36NO6-
Molecular Weight530.64 g/mol
Exact Mass530.25
IUPAC Name1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OCCCCN2CCCCC2C(=O)[O-])cc1
InChIInChI=1S/C32H37NO6/c1-32(23-9-11-24(34)12-10-23)21-39-29-20-25(35)13-16-27(29)30(32)22-7-14-26(15-8-22)38-19-5-4-18-33-17-3-2-6-28(33)31(36)37/h7-16,20,28,30,34-35H,2-6,17-19,21H2,1H3,(H,36,37)/p-1
InChIKeyGFQNEGMKCGZQPZ-UHFFFAOYSA-M
XLogP4.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
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 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate?
The IUPAC name of 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate (CID 18770215) is 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate.
What is the SMILES notation for 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate?
The canonical SMILES for 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OCCCCN2CCCCC2C(=O)[O-])cc1.
What is the InChIKey of 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate?
The InChIKey is GFQNEGMKCGZQPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37NO6/c1-32(23-9-11-24(34)12-10-23)21-39-29-20-25(35)13-16-27(29)30(32)22-7-14-26(15-8-22)38-19-5-4-18-33-17-3-2-6-28(33)31(36)37/h7-16,20,28,30,34-35H,2-6,17-19,21H2,1H3,(H,36,37)/p-1.
What are the key properties of 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate?
1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate is sourced from PubChem (CID 18770215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).