3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol

C31H37NO4 — CID 57102782

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OCCCCC2CCNCC2)cc1
InChIInChI=1S/C31H37NO4/c1-31(24-7-9-25(33)10-8-24)21-36-29-20-26(34)11-14-28(29)30(31)23-5-12-27(13-6-23)35-19-3-2-4-22-15-17-32-18-16-22/h5-14,20,22,30,32-34H,2-4,15-19,21H2,1H3
InChIKeyXTBHAHDBYBAPRH-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.13
Rot. Bonds8

About 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol (PubChem CID 57102782) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol
PubChem CID57102782
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OCCCCC2CCNCC2)cc1
InChIInChI=1S/C31H37NO4/c1-31(24-7-9-25(33)10-8-24)21-36-29-20-26(34)11-14-28(29)30(31)23-5-12-27(13-6-23)35-19-3-2-4-22-15-17-32-18-16-22/h5-14,20,22,30,32-34H,2-4,15-19,21H2,1H3
InChIKeyXTBHAHDBYBAPRH-UHFFFAOYSA-N
XLogP6.13
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol (CID 57102782) is 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OCCCCC2CCNCC2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol?
The InChIKey is XTBHAHDBYBAPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-31(24-7-9-25(33)10-8-24)21-36-29-20-26(34)11-14-28(29)30(31)23-5-12-27(13-6-23)35-19-3-2-4-22-15-17-32-18-16-22/h5-14,20,22,30,32-34H,2-4,15-19,21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol has a molecular weight of 487.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 57102782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).