1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride

C31H38ClNO3 — CID 21154614

IUPAC1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
SMILESCOc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCN2CCCC2)cc1.Cl
InChIInChI=1S/C31H37NO3.ClH/c1-31(2)30(24-10-5-4-6-11-24)29(27-17-16-26(33-3)22-28(27)35-31)23-12-14-25(15-13-23)34-21-9-20-32-18-7-8-19-32;/h4-6,10-17,22,29-30H,7-9,18-21H2,1-3H3;1H
InChIKeyRBHWZHMCECUJHR-UHFFFAOYSA-N
MW508.10 g/mol
LogP7.07
Rot. Bonds8

About 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride

1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride (PubChem CID 21154614) has the molecular formula C31H38ClNO3 and a molecular weight of 508.10 g/mol. Its IUPAC name is 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
PubChem CID21154614
Molecular FormulaC31H38ClNO3
Molecular Weight508.10 g/mol
Exact Mass507.25
IUPAC Name1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
SMILESCOc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCN2CCCC2)cc1.Cl
InChIInChI=1S/C31H37NO3.ClH/c1-31(2)30(24-10-5-4-6-11-24)29(27-17-16-26(33-3)22-28(27)35-31)23-12-14-25(15-13-23)34-21-9-20-32-18-7-8-19-32;/h4-6,10-17,22,29-30H,7-9,18-21H2,1-3H3;1H
InChIKeyRBHWZHMCECUJHR-UHFFFAOYSA-N
XLogP7.07
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.10
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 24845436
(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene
CID 3079012
2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethanol
CID 21155263
1-[2-[4-(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 57304704
N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide
CID 162677209
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
CID 3088987
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
CID 18355523
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804
1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 18355537

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride?
The IUPAC name of 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride (CID 21154614) is 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride?
The canonical SMILES for 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride is COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCN2CCCC2)cc1.Cl.
What is the InChIKey of 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride?
The InChIKey is RBHWZHMCECUJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3.ClH/c1-31(2)30(24-10-5-4-6-11-24)29(27-17-16-26(33-3)22-28(27)35-31)23-12-14-25(15-13-23)34-21-9-20-32-18-7-8-19-32;/h4-6,10-17,22,29-30H,7-9,18-21H2,1-3H3;1H.
What are the key properties of 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride?
1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride has a molecular weight of 508.10 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 21154614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).