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

C29H33NO3 — CID 67603233

IUPAC3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
SMILESOC1Oc2ccccc2C(c2ccc(OCCCCN3CCCC3)cc2)C1c1ccccc1
InChIInChI=1S/C29H33NO3/c31-29-28(22-10-2-1-3-11-22)27(25-12-4-5-13-26(25)33-29)23-14-16-24(17-15-23)32-21-9-8-20-30-18-6-7-19-30/h1-5,10-17,27-29,31H,6-9,18-21H2
InChIKeyHCCMTBGUWQJAET-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.57
Rot. Bonds8

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

3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol (PubChem CID 67603233) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

Compound Name3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
PubChem CID67603233
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
SMILESOC1Oc2ccccc2C(c2ccc(OCCCCN3CCCC3)cc2)C1c1ccccc1
InChIInChI=1S/C29H33NO3/c31-29-28(22-10-2-1-3-11-22)27(25-12-4-5-13-26(25)33-29)23-14-16-24(17-15-23)32-21-9-8-20-30-18-6-7-19-30/h1-5,10-17,27-29,31H,6-9,18-21H2
InChIKeyHCCMTBGUWQJAET-UHFFFAOYSA-N
XLogP5.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.57
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-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 19603869
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
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
CID 21154614
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[2-[4-(3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 140665140

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
The IUPAC name of 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol (CID 67603233) is 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol.
What is the SMILES notation for 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
The canonical SMILES for 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol is OC1Oc2ccccc2C(c2ccc(OCCCCN3CCCC3)cc2)C1c1ccccc1.
What is the InChIKey of 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
The InChIKey is HCCMTBGUWQJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c31-29-28(22-10-2-1-3-11-22)27(25-12-4-5-13-26(25)33-29)23-14-16-24(17-15-23)32-21-9-8-20-30-18-6-7-19-30/h1-5,10-17,27-29,31H,6-9,18-21H2.
What are the key properties of 3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol?
3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 443.59 g/mol, XLogP of 5.57, 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-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 67603233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).