[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C27H28ClNO6 — CID 163288665

IUPAC[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCOc1ccc(COc2ccc(C(=O)N3CC[C@@H](O)C3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28ClNO6/c1-32-21-7-3-18(4-8-21)16-34-24-12-11-23(27(31)29-14-13-20(30)15-29)25(28)26(24)35-17-19-5-9-22(33-2)10-6-19/h3-12,20,30H,13-17H2,1-2H3/t20-/m1/s1
InChIKeyRXSKDAUSAKZXEG-HXUWFJFHSA-N
MW497.98 g/mol
LogP4.72
Rot. Bonds9

About [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 163288665) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID163288665
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Name[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCOc1ccc(COc2ccc(C(=O)N3CC[C@@H](O)C3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28ClNO6/c1-32-21-7-3-18(4-8-21)16-34-24-12-11-23(27(31)29-14-13-20(30)15-29)25(28)26(24)35-17-19-5-9-22(33-2)10-6-19/h3-12,20,30H,13-17H2,1-2H3/t20-/m1/s1
InChIKeyRXSKDAUSAKZXEG-HXUWFJFHSA-N
XLogP4.72
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
CID 159258985
[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 154612315
[2-[(4-chlorophenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561822
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 71260018
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
CID 90127440
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate
CID 159470843
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
CID 159938240
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 163288665) is [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is COc1ccc(COc2ccc(C(=O)N3CC[C@@H](O)C3)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is RXSKDAUSAKZXEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-32-21-7-3-18(4-8-21)16-34-24-12-11-23(27(31)29-14-13-20(30)15-29)25(28)26(24)35-17-19-5-9-22(33-2)10-6-19/h3-12,20,30H,13-17H2,1-2H3/t20-/m1/s1.
What are the key properties of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 497.98 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 163288665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).