3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol

C30H35NO3 — CID 19603869

IUPAC3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
SMILESOC1Oc2ccccc2C(c2ccc(OCCCCN3CCCCC3)cc2)C1c1ccccc1
InChIInChI=1S/C30H35NO3/c32-30-29(23-11-3-1-4-12-23)28(26-13-5-6-14-27(26)34-30)24-15-17-25(18-16-24)33-22-10-9-21-31-19-7-2-8-20-31/h1,3-6,11-18,28-30,32H,2,7-10,19-22H2
InChIKeyBGGBGZXWLDJWAH-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.96
Rot. Bonds8

About 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol

3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol (PubChem CID 19603869) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

Compound Name3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
PubChem CID19603869
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
SMILESOC1Oc2ccccc2C(c2ccc(OCCCCN3CCCCC3)cc2)C1c1ccccc1
InChIInChI=1S/C30H35NO3/c32-30-29(23-11-3-1-4-12-23)28(26-13-5-6-14-27(26)34-30)24-15-17-25(18-16-24)33-22-10-9-21-31-19-7-2-8-20-31/h1,3-6,11-18,28-30,32H,2,7-10,19-22H2
InChIKeyBGGBGZXWLDJWAH-UHFFFAOYSA-N
XLogP5.96
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 67603233
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
CID 46227281
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
1-[2-[4-(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 57304704
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
CID 45268283
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
CID 21154614
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
The IUPAC name of 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol (CID 19603869) is 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol.
What is the SMILES notation for 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
The canonical SMILES for 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol is OC1Oc2ccccc2C(c2ccc(OCCCCN3CCCCC3)cc2)C1c1ccccc1.
What is the InChIKey of 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
The InChIKey is BGGBGZXWLDJWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c32-30-29(23-11-3-1-4-12-23)28(26-13-5-6-14-27(26)34-30)24-15-17-25(18-16-24)33-22-10-9-21-31-19-7-2-8-20-31/h1,3-6,11-18,28-30,32H,2,7-10,19-22H2.
What are the key properties of 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 457.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 19603869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).