1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine

C30H35NO3 — CID 18355537

IUPAC1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(c1)OCC(c1ccc(C)cc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C30H35NO3/c1-22-6-8-23(9-7-22)28-21-34-29-20-26(32-2)14-15-27(29)30(28)24-10-12-25(13-11-24)33-19-18-31-16-4-3-5-17-31/h6-15,20,28,30H,3-5,16-19,21H2,1-2H3
InChIKeyCTQNDUJENKMTPD-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.18
Rot. Bonds7

About 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine

1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine (PubChem CID 18355537) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
PubChem CID18355537
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(c1)OCC(c1ccc(C)cc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C30H35NO3/c1-22-6-8-23(9-7-22)28-21-34-29-20-26(32-2)14-15-27(29)30(28)24-10-12-25(13-11-24)33-19-18-31-16-4-3-5-17-31/h6-15,20,28,30H,3-5,16-19,21H2,1-2H3
InChIKeyCTQNDUJENKMTPD-UHFFFAOYSA-N
XLogP6.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
CID 18355523
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 159633341
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 86757590
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
(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54195958
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
1-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 24845436

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine (CID 18355537) is 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine is COc1ccc2c(c1)OCC(c1ccc(C)cc1)C2c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
The InChIKey is CTQNDUJENKMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-22-6-8-23(9-7-22)28-21-34-29-20-26(32-2)14-15-27(29)30(28)24-10-12-25(13-11-24)33-19-18-31-16-4-3-5-17-31/h6-15,20,28,30H,3-5,16-19,21H2,1-2H3.
What are the key properties of 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine has a molecular weight of 457.61 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 18355537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).