1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone

C27H35ClFNO5 — CID 91336720

IUPAC1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCCN2CCOCC2)c1OCCCCc1ccccc1F
InChIInChI=1S/C27H35ClFNO5/c1-19-23(20(2)31)25(34-16-8-12-30-13-17-33-18-14-30)27(26(32-3)24(19)28)35-15-7-6-10-21-9-4-5-11-22(21)29/h4-5,9,11H,6-8,10,12-18H2,1-3H3
InChIKeyCMKSZJCZVKYNHS-UHFFFAOYSA-N
MW508.03 g/mol
LogP5.50
Rot. Bonds13

About 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone

1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone (PubChem CID 91336720) has the molecular formula C27H35ClFNO5 and a molecular weight of 508.03 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone
PubChem CID91336720
Molecular FormulaC27H35ClFNO5
Molecular Weight508.03 g/mol
Exact Mass507.22
IUPAC Name1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCCN2CCOCC2)c1OCCCCc1ccccc1F
InChIInChI=1S/C27H35ClFNO5/c1-19-23(20(2)31)25(34-16-8-12-30-13-17-33-18-14-30)27(26(32-3)24(19)28)35-15-7-6-10-21-9-4-5-11-22(21)29/h4-5,9,11H,6-8,10,12-18H2,1-3H3
InChIKeyCMKSZJCZVKYNHS-UHFFFAOYSA-N
XLogP5.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
CID 90974725
4-[3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propyl]morpholine
CID 170870456
2-(4-morpholin-4-ylbutyl)phenol
CID 142043469
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645
4-[3-[2-(2-fluorophenyl)phenyl]propyl]morpholine
CID 170869953
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 4552747
1-N-[2-(2-fluorophenyl)ethyl]-1-N'-(2-morpholin-4-ylethyl)cyclopropane-1,1-dicarboxamide
CID 108973603
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
4-[3-[3-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propyl]morpholine
CID 170870699
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone (CID 91336720) is 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCCN2CCOCC2)c1OCCCCc1ccccc1F.
What is the InChIKey of 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone?
The InChIKey is CMKSZJCZVKYNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFNO5/c1-19-23(20(2)31)25(34-16-8-12-30-13-17-33-18-14-30)27(26(32-3)24(19)28)35-15-7-6-10-21-9-4-5-11-22(21)29/h4-5,9,11H,6-8,10,12-18H2,1-3H3.
What are the key properties of 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone?
1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone has a molecular weight of 508.03 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone is sourced from PubChem (CID 91336720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).