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

C29H32ClNO6 — CID 159258985

IUPAC[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
SMILESCC[C@@H]1COCCN1C(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl
InChIInChI=1S/C29H32ClNO6/c1-4-22-19-35-16-15-31(22)29(32)25-13-14-26(36-17-20-5-9-23(33-2)10-6-20)28(27(25)30)37-18-21-7-11-24(34-3)12-8-21/h5-14,22H,4,15-19H2,1-3H3/t22-/m1/s1
InChIKeyYWOBOAVHXMIVQT-JOCHJYFZSA-N
MW526.03 g/mol
LogP5.77
Rot. Bonds10

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

[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone (PubChem CID 159258985) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
PubChem CID159258985
Molecular FormulaC29H32ClNO6
Molecular Weight526.03 g/mol
Exact Mass525.19
IUPAC Name[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
SMILESCC[C@@H]1COCCN1C(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl
InChIInChI=1S/C29H32ClNO6/c1-4-22-19-35-16-15-31(22)29(32)25-13-14-26(36-17-20-5-9-23(33-2)10-6-20)28(27(25)30)37-18-21-7-11-24(34-3)12-8-21/h5-14,22H,4,15-19H2,1-3H3/t22-/m1/s1
InChIKeyYWOBOAVHXMIVQT-JOCHJYFZSA-N
XLogP5.77
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 154612315
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
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
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 115930941
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
CID 159938240
(3,6-dichloro-2-pyridinyl)-(3-ethylmorpholin-4-yl)methanone
CID 43613155
(5-amino-2-chlorophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43611591
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methylimino-N-propylacetamide
CID 157141760

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone?
The IUPAC name of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone (CID 159258985) is [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone?
The canonical SMILES for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone is CC[C@@H]1COCCN1C(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl.
What is the InChIKey of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone?
The InChIKey is YWOBOAVHXMIVQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-4-22-19-35-16-15-31(22)29(32)25-13-14-26(36-17-20-5-9-23(33-2)10-6-20)28(27(25)30)37-18-21-7-11-24(34-3)12-8-21/h5-14,22H,4,15-19H2,1-3H3/t22-/m1/s1.
What are the key properties of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone?
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone has a molecular weight of 526.03 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 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-ethylmorpholin-4-yl]methanone is sourced from PubChem (CID 159258985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).